(2R)-3-amino-2-[2-(2-chlorophenyl)sulfanylacetyl]but-3-enenitrile
Formula:C12H11N2OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R)-3-amino-2-[2-(2-chlorophenyl)sulfanylacetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2R)-3-amino-2-[2-(2-chlorophenyl)sulfanylacetyl]but-3-enenitrile |
| MolecularFormula | C12H11N2OClS |
| Smiles | C=C([C@@H](C(CSc(cccc1)c1Cl)=O)C#N)N |
| InChI | InChI=1S/C12H11ClN2OS/c1-8(15)9(6-14)11(16)7-17-12-5-3-2-4-10(12)13/h2-5,9H,1,7,15H2/t9-/m0/s1 |
| InChIK | SOXQZEFBUZAQQP-VIFPVBQESA-N |
| TotalMolweight | 266.751 |
| Molweight | 266.751 |
| MonoisotopicMass | 266.02806 |
| CLogP | 2.2639 |
| CLogS | -4.148 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 203.16 |
| Relative PSA | 0.29218 |
| PolarSurfaceArea | 92.18 |
| Druglikeness | -6.0665 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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