3-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
Formula:C16H9N3O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is a drug-like molecule.
| MolName | 3-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate |
| MolecularFormula | C16H9N3O4ClS |
| Smiles | [O-]c(cc1)cc(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)c1[N+]([O-])=O |
| InChI | InChI=1S/C16H10ClN3O4S/c17-14-11-3-1-2-4-13(11)25-15(14)16(22)19-18-8-9-7-10(21)5-6-12(9)20(23)24/h1-8,21H,(H,19,22)/p-1 |
| InChIK | PMDXOOCCJLMZQU-UHFFFAOYSA-M |
| TotalMolweight | 374.783 |
| Molweight | 374.783 |
| MonoisotopicMass | 374.000229 |
| CLogP | 1.8835 |
| CLogS | -5.97 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 264.15 |
| Relative PSA | 0.38262 |
| PolarSurfaceArea | 138.58 |
| Druglikeness | 0.50667 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - 3-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate | 2 - 3-[(Z)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
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