4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoic acid
Formula:C17H11N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C17H11N3O5S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)ccc1C(O)=O)=O)c2)=O |
| InChI | InChI=1S/C17H11N3O5S/c21-16(19-18-9-10-1-3-11(4-2-10)17(22)23)15-8-12-7-13(20(24)25)5-6-14(12)26-15/h1-9H,(H,19,21)(H,22,23) |
| InChIK | QUPLRHWWUXUKQF-UHFFFAOYSA-N |
| TotalMolweight | 369.356 |
| Molweight | 369.356 |
| MonoisotopicMass | 369.041942 |
| CLogP | 2.6863 |
| CLogS | -5.543 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 265.3 |
| Relative PSA | 0.42567 |
| PolarSurfaceArea | 152.82 |
| Druglikeness | 0.49591 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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