2-[4-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
Formula:C15H14N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol is a drug-like molecule.
| MolName | 2-[4-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol |
| MolecularFormula | C15H14N3O3BrS |
| Smiles | [O-][N+](c(cc(/C=N\Nc(cc1)ccc1Br)cc1)c1SCCO)=O |
| InChI | InChI=1S/C15H14BrN3O3S/c16-12-2-4-13(5-3-12)18-17-10-11-1-6-15(23-8-7-20)14(9-11)19(21)22/h1-6,9-10,18,20H,7-8H2 |
| InChIK | CKBAAJSGBRYSPY-UHFFFAOYSA-N |
| TotalMolweight | 396.264 |
| Molweight | 396.264 |
| MonoisotopicMass | 394.993923 |
| CLogP | 4.692 |
| CLogS | -5.016 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 262.9 |
| Relative PSA | 0.31944 |
| PolarSurfaceArea | 115.74 |
| Druglikeness | -4.6648 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol | 2 - 2-[4-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
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