(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
Formula:C16H8N3O3Cl3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide |
| MolecularFormula | C16H8N3O3Cl3 |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H8Cl3N3O3/c17-11-2-1-9(13(19)6-11)5-10(8-20)16(23)21-14-4-3-12(18)7-15(14)22(24)25/h1-7H,(H,21,23) |
| InChIK | XYCKLVNCTJSTHF-UHFFFAOYSA-N |
| TotalMolweight | 396.617 |
| Molweight | 396.617 |
| MonoisotopicMass | 394.963123 |
| CLogP | 3.8847 |
| CLogS | -6.438 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 278.58 |
| Relative PSA | 0.24582 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -6.7833 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide | 2 - (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
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