(E)-2-cyano-3-(4-nitrophenyl)-N-phenylprop-2-enamide
Formula:C16H11N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(4-nitrophenyl)-N-phenylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(4-nitrophenyl)-N-phenylprop-2-enamide |
| MolecularFormula | C16H11N3O3 |
| Smiles | N#C/C(/C(Nc1ccccc1)=O)=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C16H11N3O3/c17-11-13(16(20)18-14-4-2-1-3-5-14)10-12-6-8-15(9-7-12)19(21)22/h1-10H,(H,18,20) |
| InChIK | XPEWNSSXRIBUBO-UHFFFAOYSA-N |
| TotalMolweight | 293.281 |
| Molweight | 293.281 |
| MonoisotopicMass | 293.080042 |
| CLogP | 2.0667 |
| CLogS | -4.23 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 232.32 |
| Relative PSA | 0.29477 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -6.8509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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