4-bromo-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide
Formula:C16H14N3O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-bromo-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 4-bromo-N-[(Z)-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylideneamino]benzamide |
| MolecularFormula | C16H14N3O4BrS |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cc1)ccc1Br)=O)cc1)c1SCCO)=O |
| InChI | InChI=1S/C16H14BrN3O4S/c17-13-4-2-12(3-5-13)16(22)19-18-10-11-1-6-15(25-8-7-21)14(9-11)20(23)24/h1-6,9-10,21H,7-8H2,(H,19,22) |
| InChIK | ZJYRJMWKWJHASQ-UHFFFAOYSA-N |
| TotalMolweight | 424.274 |
| Molweight | 424.274 |
| MonoisotopicMass | 422.988838 |
| CLogP | 3.0527 |
| CLogS | -5.588 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 280.65 |
| Relative PSA | 0.3457 |
| PolarSurfaceArea | 132.81 |
| Druglikeness | -2.3524 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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