(E)-3-(2-chloro-6-fluorophenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
Formula:C16H8N3O3Cl2F
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(2-chloro-6-fluorophenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C16H8N3O3Cl2F |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(c(F)ccc1)c1Cl |
| InChI | InChI=1S/C16H8Cl2FN3O3/c17-12-2-1-3-14(19)11(12)6-9(8-20)16(23)21-15-5-4-10(22(24)25)7-13(15)18/h1-7H,(H,21,23) |
| InChIK | ZLICEGBLSTVPFI-UHFFFAOYSA-N |
| TotalMolweight | 380.162 |
| Molweight | 380.162 |
| MonoisotopicMass | 378.992674 |
| CLogP | 3.3795 |
| CLogS | -6.016 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 269.51 |
| Relative PSA | 0.25409 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -8.1233 |
| 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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