(E)-2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-naphthalen-1-ylprop-2-enamide
Formula:C20H13N3O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-naphthalen-1-ylprop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-naphthalen-1-ylprop-2-enamide |
| MolecularFormula | C20H13N3O4 |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C20H13N3O4/c21-12-15(10-14-6-3-5-13-4-1-2-7-17(13)14)20(25)22-18-9-8-16(23(26)27)11-19(18)24/h1-11,24H,(H,22,25) |
| InChIK | HMZYWRHJDVUWET-UHFFFAOYSA-N |
| TotalMolweight | 359.34 |
| Molweight | 359.34 |
| MonoisotopicMass | 359.090607 |
| CLogP | 2.9154 |
| CLogS | -5.54 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 273.27 |
| Relative PSA | 0.29853 |
| PolarSurfaceArea | 118.94 |
| Druglikeness | -6.8294 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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