4-[(E)-2-(2-formylphenyl)ethenyl]-3-nitrobenzonitrile
Formula:C16H10N2O3
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
4-[(E)-2-(2-formylphenyl)ethenyl]-3-nitrobenzonitrile is a drug-like molecule.
| MolName | 4-[(E)-2-(2-formylphenyl)ethenyl]-3-nitrobenzonitrile |
| MolecularFormula | C16H10N2O3 |
| Smiles | N#Cc1cc([N+]([O-])=O)c(/C=C/c2c(C=O)cccc2)cc1 |
| InChI | InChI=1S/C16H10N2O3/c17-10-12-5-6-14(16(9-12)18(20)21)8-7-13-3-1-2-4-15(13)11-19/h1-9,11H |
| InChIK | YDQIAJBGXGACMC-UHFFFAOYSA-N |
| TotalMolweight | 278.266 |
| Molweight | 278.266 |
| MonoisotopicMass | 278.069143 |
| CLogP | 2.7139 |
| CLogS | -5.309 |
| H Acceptors | 5 |
| TotalSurfaceArea | 224.44 |
| Relative PSA | 0.25405 |
| PolarSurfaceArea | 86.68 |
| Druglikeness | -12.976 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
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