(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
Formula:C16H10N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H10N3O4Cl |
| Smiles | N#C/C(/C(Nc1cccc(Cl)c1)=O)=C\c(cc1)cc([N+]([O-])=O)c1O |
| InChI | InChI=1S/C16H10ClN3O4/c17-12-2-1-3-13(8-12)19-16(22)11(9-18)6-10-4-5-15(21)14(7-10)20(23)24/h1-8,21H,(H,19,22) |
| InChIK | GZVSGUWVQPEWRA-UHFFFAOYSA-N |
| TotalMolweight | 343.725 |
| Molweight | 343.725 |
| MonoisotopicMass | 343.035984 |
| CLogP | 2.327 |
| CLogS | -4.67 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 254.09 |
| Relative PSA | 0.32107 |
| PolarSurfaceArea | 118.94 |
| Druglikeness | -6.7601 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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