(4-nitrophenyl) (E)-3-naphthalen-1-ylprop-2-enoate
Formula:C19H13NO4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(4-nitrophenyl) (E)-3-naphthalen-1-ylprop-2-enoate is a drug-like molecule.
| MolName | (4-nitrophenyl) (E)-3-naphthalen-1-ylprop-2-enoate |
| MolecularFormula | C19H13NO4 |
| Smiles | [O-][N+](c(cc1)ccc1OC(/C=C/c1cccc2ccccc12)=O)=O |
| InChI | InChI=1S/C19H13NO4/c21-19(24-17-11-9-16(10-12-17)20(22)23)13-8-15-6-3-5-14-4-1-2-7-18(14)15/h1-13H |
| InChIK | IJKCUQQEHVJTSN-UHFFFAOYSA-N |
| TotalMolweight | 319.315 |
| Molweight | 319.315 |
| MonoisotopicMass | 319.084459 |
| CLogP | 3.6921 |
| CLogS | -5.522 |
| H Acceptors | 5 |
| TotalSurfaceArea | 245.54 |
| Relative PSA | 0.21772 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -8.3166 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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