2-[[2-bromo-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
Formula:C21H16N3OBr
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-[[2-bromo-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[2-bromo-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C21H16N3OBr |
| Smiles | N#Cc1c(COc(ccc(/C=N\Nc2ccccc2)c2)c2Br)cccc1 |
| InChI | InChI=1S/C21H16BrN3O/c22-20-12-16(14-24-25-19-8-2-1-3-9-19)10-11-21(20)26-15-18-7-5-4-6-17(18)13-23/h1-12,14,25H,15H2 |
| InChIK | WMAAXKZAHXWNEJ-UHFFFAOYSA-N |
| TotalMolweight | 406.282 |
| Molweight | 406.282 |
| MonoisotopicMass | 405.047673 |
| CLogP | 6.7498 |
| CLogS | -6.097 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 293.1 |
| Relative PSA | 0.15875 |
| PolarSurfaceArea | 57.41 |
| Druglikeness | -4.4412 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 2-[[2-bromo-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[2-bromo-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
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