(2S)-2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
Formula:C13H12N2O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate is a drug-like molecule.
| MolName | (2S)-2-[(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate |
| MolecularFormula | C13H12N2O3Cl |
| Smiles | [O-]C([C@H](Cc1c[nH]c2c1cccc2)NC(CCl)=O)=O |
| InChI | InChI=1S/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/p-1/t11-/m0/s1 |
| InChIK | PGTJUXHMJYBSBW-NSHDSACASA-M |
| TotalMolweight | 279.702 |
| Molweight | 279.702 |
| MonoisotopicMass | 279.053645 |
| CLogP | -1.2215 |
| CLogS | -2.665 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 207.36 |
| Relative PSA | 0.31737 |
| PolarSurfaceArea | 85.02 |
| Druglikeness | 3.5228 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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