4-bromo-2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-6-nitrophenolate
Formula:C16H8N3O4BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-bromo-2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-6-nitrophenolate is a drug-like molecule.
| MolName | 4-bromo-2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-6-nitrophenolate |
| MolecularFormula | C16H8N3O4BrClS |
| Smiles | [O-]c(c(/C=N\NC(c(sc1c2cccc1)c2Cl)=O)cc(Br)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H9BrClN3O4S/c17-9-5-8(14(22)11(6-9)21(24)25)7-19-20-16(23)15-13(18)10-3-1-2-4-12(10)26-15/h1-7,22H,(H,20,23)/p-1 |
| InChIK | XCKVOYCSVZTSMK-UHFFFAOYSA-M |
| TotalMolweight | 453.68 |
| Molweight | 453.68 |
| MonoisotopicMass | 451.91074 |
| CLogP | 2.6087 |
| CLogS | -6.804 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 282.78 |
| Relative PSA | 0.35742 |
| PolarSurfaceArea | 138.58 |
| Druglikeness | -1.2833 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-bromo-2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-6-nitrophenolate | 2 - 4-bromo-2-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-6-nitrophenolate
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