(E)-N-(2-chloro-4-nitrophenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
Formula:C16H9N3O3Cl2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-chloro-4-nitrophenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-chloro-4-nitrophenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide |
| MolecularFormula | C16H9N3O3Cl2 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C16H9Cl2N3O3/c17-13-4-2-1-3-10(13)7-11(9-19)16(22)20-15-6-5-12(21(23)24)8-14(15)18/h1-8H,(H,20,22) |
| InChIK | KLTJXSXPHWYLJU-UHFFFAOYSA-N |
| TotalMolweight | 362.171 |
| Molweight | 362.171 |
| MonoisotopicMass | 361.002096 |
| CLogP | 3.2787 |
| CLogS | -5.702 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 263.16 |
| Relative PSA | 0.26022 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -6.7833 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58333 |
| 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 | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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