4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzonitrile
Formula:C16H10N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzonitrile |
| MolecularFormula | C16H10N2O3 |
| Smiles | N#Cc1ccc(/C=C/C(c(cc2)ccc2[N+]([O-])=O)=O)cc1 |
| InChI | InChI=1S/C16H10N2O3/c17-11-13-3-1-12(2-4-13)5-10-16(19)14-6-8-15(9-7-14)18(20)21/h1-10H |
| InChIK | MAKAZAYYAFQVNI-UHFFFAOYSA-N |
| TotalMolweight | 278.266 |
| Molweight | 278.266 |
| MonoisotopicMass | 278.069143 |
| CLogP | 2.2178 |
| CLogS | -5.073 |
| H Acceptors | 5 |
| TotalSurfaceArea | 222.65 |
| Relative PSA | 0.2561 |
| PolarSurfaceArea | 86.68 |
| Druglikeness | -9.14 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.71429 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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