Chemical : 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((3-fluoro-4-methoxyphenoxy)acetyl)amino)-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-
Casrn : 15440-46-7 |
MolName : 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((3-fluoro-4-methoxyphenoxy)acetyl)amino)-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))- |
MolecularFormula : K.C17H18N2O6FS |
Smiles : CC(C)([C@@H]1C([O-])=O)S[C@H]([C@@H]2NC(COc(cc3)cc(F)c3OC)=O)N1C2=O.[K+] |
InChI : InChI=1S/C17H19FN2O6S.K/c1-17(2)13(16(23)24)20-14(22)12(15(20)27-17)19-11(21)7-26-8-4-5-10(25-3)9(18)6-8;/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t12-,13+,15+;/m0./s1 |
InChIK : SMRYQUJHDHGJQX-RAFLFFCLSA-M |
CanonicalSyTyLFy : e2b95d6ee058f8f7 |
TotalMolweight : 436.5 |
Molweight : 397.402 |
MonoisotopicMass : 397.086961 |
CLogP : -0.9309 |
CLogS : -2.184 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 271.09 |
Relative PSA : 0.39065 |
PolarSurfaceArea : 133.3 |
Druglikeness : 9.2329 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59259 |
Molecula Flexibility : 0.37641 |
Molecular Complexity : 0.89586 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 3 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
2 Click to Load Molecule - 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((3-fluoro-4-methoxyphenoxy)acetyl)amino)-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|