Chemical : Potassium 2-amino-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate
Casrn : 23277-71-6 |
MolName : Potassium 2-amino-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate |
MolecularFormula : K.C16H18N3O4S |
Smiles : CC(C)(C1C(O)=O)SC(C2/N=C(/C(c3ccccc3)N)\[O-])N1C2=O.[K+] |
InChI : InChI=1S/C16H19N3O4S.K/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,10-,11?,14?;/m0./s1 |
InChIK : JWUWRSHQQLUTRD-BRJBCHKDSA-M |
CanonicalSyTyLFy : dd17ed157de33d16 |
TotalMolweight : 387.5 |
Molweight : 348.402 |
MonoisotopicMass : 348.101802 |
CLogP : -3.5605 |
CLogS : -1.629 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 239.85 |
Relative PSA : 0.42226 |
PolarSurfaceArea : 144.35 |
Druglikeness : 8.7662 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54167 |
Molecula Flexibility : 0.41427 |
Molecular Complexity : 0.89586 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 3 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
2 Click to Load Molecule - Potassium 2-amino-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate
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