(E)-3-(2-chlorophenyl)-2-(cyclopropanecarbonyl)prop-2-enenitrile
Formula:C13H10NOCl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chlorophenyl)-2-(cyclopropanecarbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(2-chlorophenyl)-2-(cyclopropanecarbonyl)prop-2-enenitrile |
| MolecularFormula | C13H10NOCl |
| Smiles | N#C/C(/C(C1CC1)=O)=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C13H10ClNO/c14-12-4-2-1-3-10(12)7-11(8-15)13(16)9-5-6-9/h1-4,7,9H,5-6H2 |
| InChIK | WTNBAFKJMOFKAP-UHFFFAOYSA-N |
| TotalMolweight | 231.681 |
| Molweight | 231.681 |
| MonoisotopicMass | 231.045091 |
| CLogP | 2.9277 |
| CLogS | -3.97 |
| H Acceptors | 2 |
| TotalSurfaceArea | 179.37 |
| Relative PSA | 0.1483 |
| PolarSurfaceArea | 40.86 |
| Druglikeness | -2.784 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| StereoCon |
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