(E)-2-cyano-3-(3-nitrophenyl)-N-pyridin-3-ylprop-2-enamide
Formula:C15H10N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-nitrophenyl)-N-pyridin-3-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitrophenyl)-N-pyridin-3-ylprop-2-enamide |
| MolecularFormula | C15H10N4O3 |
| Smiles | N#C/C(/C(Nc1cnccc1)=O)=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C15H10N4O3/c16-9-12(15(20)18-13-4-2-6-17-10-13)7-11-3-1-5-14(8-11)19(21)22/h1-8,10H,(H,18,20) |
| InChIK | NSXMQYFFOLZKDJ-UHFFFAOYSA-N |
| TotalMolweight | 294.269 |
| Molweight | 294.269 |
| MonoisotopicMass | 294.075291 |
| CLogP | 1.0658 |
| CLogS | -3.435 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 231.08 |
| Relative PSA | 0.34382 |
| PolarSurfaceArea | 111.6 |
| Druglikeness | -6.8509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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