(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-phenylprop-2-enamide
Formula:C16H10N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-phenylprop-2-enamide |
| MolecularFormula | C16H10N3O3Cl |
| Smiles | N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C16H10ClN3O3/c17-13-6-7-14(15(9-13)20(22)23)19-16(21)12(10-18)8-11-4-2-1-3-5-11/h1-9H,(H,19,21) |
| InChIK | RYPGSTAOFPNIEE-UHFFFAOYSA-N |
| TotalMolweight | 327.726 |
| Molweight | 327.726 |
| MonoisotopicMass | 327.041069 |
| CLogP | 2.6727 |
| CLogS | -4.966 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 247.74 |
| Relative PSA | 0.27642 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -6.7833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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