(2Z,4E)-2-(4-nitrophenyl)-7-oxo-3,5,7-triphenylhepta-2,4-dienenitrile
Formula:C31H22N2O3
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
(2Z,4E)-2-(4-nitrophenyl)-7-oxo-3,5,7-triphenylhepta-2,4-dienenitrile is not a drug-like molecule.
| MolName | (2Z,4E)-2-(4-nitrophenyl)-7-oxo-3,5,7-triphenylhepta-2,4-dienenitrile |
| MolecularFormula | C31H22N2O3 |
| Smiles | N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C(/C=C(\CC(c1ccccc1)=O)/c1ccccc1)\c1ccccc1 |
| InChI | InChI=1S/C31H22N2O3/c32-22-30(25-16-18-28(19-17-25)33(35)36)29(24-12-6-2-7-13-24)20-27(23-10-4-1-5-11-23)21-31(34)26-14-8-3-9-15-26/h1-20H,21H2 |
| InChIK | GEWGYCJSARAGGV-UHFFFAOYSA-N |
| TotalMolweight | 470.527 |
| Molweight | 470.527 |
| MonoisotopicMass | 470.163043 |
| CLogP | 5.6328 |
| CLogS | -6.673 |
| H Acceptors | 5 |
| TotalSurfaceArea | 377.06 |
| Relative PSA | 0.15122 |
| PolarSurfaceArea | 86.68 |
| Druglikeness | -9.3818 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2Z,4E)-2-(4-nitrophenyl)-7-oxo-3,5,7-triphenylhepta-2,4-dienenitrile | 2 - (2Z,4E)-2-(4-nitrophenyl)-7-oxo-3,5,7-triphenylhepta-2,4-dienenitrile
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