[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
Formula:C23H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C23H14N2O5 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cccc1)c1OC(c(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C23H14N2O5/c24-15-19(22(26)16-6-2-1-3-7-16)14-18-8-4-5-9-21(18)30-23(27)17-10-12-20(13-11-17)25(28)29/h1-14H |
| InChIK | OVXCAOALNNSXGS-UHFFFAOYSA-N |
| TotalMolweight | 398.373 |
| Molweight | 398.373 |
| MonoisotopicMass | 398.090273 |
| CLogP | 3.6647 |
| CLogS | -6.042 |
| H Acceptors | 7 |
| TotalSurfaceArea | 308.37 |
| Relative PSA | 0.25962 |
| PolarSurfaceArea | 112.98 |
| Druglikeness | -8.8098 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56667 |
| 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 | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate | 2 - [2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
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