5-bromo-2-hydroxy-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide
Formula:C16H14N3O5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-bromo-2-hydroxy-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 5-bromo-2-hydroxy-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide |
| MolecularFormula | C16H14N3O5BrS |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc(cc1)Br)c1O)=O)cc1)c1SCCO)=O |
| InChI | InChI=1S/C16H14BrN3O5S/c17-11-2-3-14(22)12(8-11)16(23)19-18-9-10-1-4-15(26-6-5-21)13(7-10)20(24)25/h1-4,7-9,21-22H,5-6H2,(H,19,23) |
| InChIK | UTQSJQRBCDEBJD-UHFFFAOYSA-N |
| TotalMolweight | 440.273 |
| Molweight | 440.273 |
| MonoisotopicMass | 438.983753 |
| CLogP | 2.707 |
| CLogS | -5.292 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 287 |
| Relative PSA | 0.38369 |
| PolarSurfaceArea | 153.04 |
| Druglikeness | -2.3524 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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