3-chloro-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C16H10N3O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H10N3O4ClS |
| Smiles | [O-][N+](c(cc1)c(/C=N\NC(c(sc2c3cccc2)c3Cl)=O)cc1O)=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) |
| InChIK | PMDXOOCCJLMZQU-UHFFFAOYSA-N |
| TotalMolweight | 375.791 |
| Molweight | 375.791 |
| MonoisotopicMass | 375.008054 |
| CLogP | 3.4615 |
| CLogS | -5.97 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 262.97 |
| Relative PSA | 0.37985 |
| PolarSurfaceArea | 135.75 |
| 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 |
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