Chemical : (2S)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(thiophen-3-yl)acetic acid
Casrn : 1217706-09-6 |
MolName : (2S)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(thiophen-3-yl)acetic acid |
MolecularFormula : C21H17NO4S |
Smiles : OC([C@H](c1cscc1)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C21H17NO4S/c23-20(24)19(13-9-10-27-12-13)22-21(25)26-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,12,18-19H,11H2,(H,22,25)(H,23,24)/t19-/m0/s1 |
InChIK : RXQJSFSUCQXAJC-IBGZPJMESA-N |
CanonicalSyTyLFy : dede3088fbb8a9b1 |
TotalMolweight : 379.435 |
Molweight : 379.435 |
MonoisotopicMass : 379.087829 |
CLogP : 2.8278 |
CLogS : -5.119 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 277.29 |
Relative PSA : 0.29211 |
PolarSurfaceArea : 103.87 |
Druglikeness : -30.497 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48148 |
Molecula Flexibility : 0.24765 |
Molecular Complexity : 0.82405 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 5 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2S)-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)(thiophen-3-yl)acetic acid
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