[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
Formula:C23H14N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C23H14N2O5 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)ccc1OC(c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C23H14N2O5/c24-15-19(22(26)17-5-2-1-3-6-17)13-16-9-11-21(12-10-16)30-23(27)18-7-4-8-20(14-18)25(28)29/h1-14H |
| InChIK | YJGWENVGFFKAGL-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 | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| 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 - [4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate | 2 - [4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
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