(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
Formula:C27H18N3O4Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide |
| MolecularFormula | C27H18N3O4Cl |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cccc1)c1OCc1cccc2ccccc12 |
| InChI | InChI=1S/C27H18ClN3O4/c28-24-15-22(31(33)34)12-13-25(24)30-27(32)21(16-29)14-19-7-2-4-11-26(19)35-17-20-9-5-8-18-6-1-3-10-23(18)20/h1-15H,17H2,(H,30,32) |
| InChIK | ZMKPAVDWPVQVBQ-UHFFFAOYSA-N |
| TotalMolweight | 483.91 |
| Molweight | 483.91 |
| MonoisotopicMass | 483.098584 |
| CLogP | 5.2152 |
| CLogS | -7.913 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 365.86 |
| Relative PSA | 0.21451 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -6.9451 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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