(E)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
Formula:C27H19N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide |
| MolecularFormula | C27H19N3O4 |
| Smiles | N#C/C(/C(Nc(cccc1)c1[N+]([O-])=O)=O)=C\c(c1ccccc1cc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C27H19N3O4/c28-17-21(27(31)29-24-12-6-7-13-25(24)30(32)33)16-23-22-11-5-4-10-20(22)14-15-26(23)34-18-19-8-2-1-3-9-19/h1-16H,18H2,(H,29,31) |
| InChIK | IBWJXQJNJYYXLX-UHFFFAOYSA-N |
| TotalMolweight | 449.465 |
| Molweight | 449.465 |
| MonoisotopicMass | 449.137557 |
| CLogP | 4.6092 |
| CLogS | -7.177 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 350.44 |
| Relative PSA | 0.22395 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -7.0229 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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