2-[[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C21H16N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C21H16N4O3 |
| Smiles | N#Cc1c(COc2ccc(/C=N\Nc(cc3)ccc3[N+]([O-])=O)cc2)cccc1 |
| InChI | InChI=1S/C21H16N4O3/c22-13-17-3-1-2-4-18(17)15-28-21-11-5-16(6-12-21)14-23-24-19-7-9-20(10-8-19)25(26)27/h1-12,14,24H,15H2 |
| InChIK | LLCUALISHCWZKL-UHFFFAOYSA-N |
| TotalMolweight | 372.383 |
| Molweight | 372.383 |
| MonoisotopicMass | 372.122241 |
| CLogP | 5.103 |
| CLogS | -5.723 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 298.14 |
| Relative PSA | 0.2581 |
| PolarSurfaceArea | 103.23 |
| Druglikeness | -7.8599 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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