benzyl (E)-3-(3-nitrophenyl)prop-2-enoate
Formula:C16H13NO4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
benzyl (E)-3-(3-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | benzyl (E)-3-(3-nitrophenyl)prop-2-enoate |
| MolecularFormula | C16H13NO4 |
| Smiles | [O-][N+](c1cc(/C=C/C(OCc2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C16H13NO4/c18-16(21-12-14-5-2-1-3-6-14)10-9-13-7-4-8-15(11-13)17(19)20/h1-11H,12H2 |
| InChIK | KOOAFKKJIYPRPA-UHFFFAOYSA-N |
| TotalMolweight | 283.282 |
| Molweight | 283.282 |
| MonoisotopicMass | 283.084459 |
| CLogP | 2.3983 |
| CLogS | -3.91 |
| H Acceptors | 5 |
| TotalSurfaceArea | 224.7 |
| Relative PSA | 0.23792 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -8.1695 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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