(E)-2-cyano-N-(4-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
Formula:C23H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(4-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(4-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide |
| MolecularFormula | C23H17N3O4 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cccc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C23H17N3O4/c24-15-19(23(27)25-20-10-12-21(13-11-20)26(28)29)14-18-8-4-5-9-22(18)30-16-17-6-2-1-3-7-17/h1-14H,16H2,(H,25,27) |
| InChIK | LPVVTBKTGWMJJW-UHFFFAOYSA-N |
| TotalMolweight | 399.405 |
| Molweight | 399.405 |
| MonoisotopicMass | 399.121907 |
| CLogP | 3.4148 |
| CLogS | -5.571 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 315.84 |
| Relative PSA | 0.24848 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -7.0229 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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