(E)-3-[4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
Formula:C27H18N2O4
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(E)-3-[4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile |
| MolecularFormula | C27H18N2O4 |
| Smiles | N#C/C(/C(c1cccc([N+]([O-])=O)c1)=O)=C\c(cc1)ccc1OCc1cccc2ccccc12 |
| InChI | InChI=1S/C27H18N2O4/c28-17-23(27(30)21-7-4-9-24(16-21)29(31)32)15-19-11-13-25(14-12-19)33-18-22-8-3-6-20-5-1-2-10-26(20)22/h1-16H,18H2 |
| InChIK | KZMRBOPUZNYQJL-UHFFFAOYSA-N |
| TotalMolweight | 434.45 |
| Molweight | 434.45 |
| MonoisotopicMass | 434.126658 |
| CLogP | 4.7767 |
| CLogS | -7.519 |
| H Acceptors | 6 |
| TotalSurfaceArea | 338.98 |
| Relative PSA | 0.19771 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -9.0595 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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