3-nitro-4-[(Z)-2-[2-[(phenylhydrazinylidene)methyl]phenyl]ethenyl]benzonitrile
Formula:C22H16N4O2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-nitro-4-[(Z)-2-[2-[(phenylhydrazinylidene)methyl]phenyl]ethenyl]benzonitrile is not a drug-like molecule.
| MolName | 3-nitro-4-[(Z)-2-[2-[(phenylhydrazinylidene)methyl]phenyl]ethenyl]benzonitrile |
| MolecularFormula | C22H16N4O2 |
| Smiles | N#Cc1cc([N+]([O-])=O)c(/C=C\c2c(C=NNc3ccccc3)cccc2)cc1 |
| InChI | InChI=1S/C22H16N4O2/c23-15-17-10-11-19(22(14-17)26(27)28)13-12-18-6-4-5-7-20(18)16-24-25-21-8-2-1-3-9-21/h1-14,16,25H |
| InChIK | CHYFQTBWBGACDI-UHFFFAOYSA-N |
| TotalMolweight | 368.395 |
| Molweight | 368.395 |
| MonoisotopicMass | 368.127326 |
| CLogP | 5.9619 |
| CLogS | -6.518 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 300.88 |
| Relative PSA | 0.22251 |
| PolarSurfaceArea | 94 |
| Druglikeness | -7.365 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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