(2R)-3-amino-2-(2-chloroacetyl)but-3-enenitrile
Formula:C6H7N2OCl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(2R)-3-amino-2-(2-chloroacetyl)but-3-enenitrile is a drug-like molecule.
| MolName | (2R)-3-amino-2-(2-chloroacetyl)but-3-enenitrile |
| MolecularFormula | C6H7N2OCl |
| Smiles | C=C([C@@H](C(CCl)=O)C#N)N |
| InChI | InChI=1S/C6H7ClN2O/c1-4(9)5(3-8)6(10)2-7/h5H,1-2,9H2/t5-/m0/s1 |
| InChIK | VAYAMZCDEXJDGW-YFKPBYRVSA-N |
| TotalMolweight | 158.588 |
| Molweight | 158.588 |
| MonoisotopicMass | 158.02469 |
| CLogP | 0.2306 |
| CLogS | -2.101 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 125.91 |
| Relative PSA | 0.33254 |
| PolarSurfaceArea | 66.88 |
| Druglikeness | -6.5975 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 10 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Sp3Atoms | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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