2-[[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
Formula:C21H16N4O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C21H16N4O8S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C\c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C21H16N4O8S/c26-21(27)15-3-1-2-4-16(15)24-34(30,31)14-6-7-17(18(10-14)25(28)29)23-22-11-13-5-8-19-20(9-13)33-12-32-19/h1-11,23-24H,12H2,(H,26,27) |
| InChIK | SVTKGRHKNPNUIR-UHFFFAOYSA-N |
| TotalMolweight | 484.444 |
| Molweight | 484.444 |
| MonoisotopicMass | 484.068886 |
| CLogP | 3.8149 |
| CLogS | -5.666 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 337.07 |
| Relative PSA | 0.41407 |
| PolarSurfaceArea | 180.52 |
| Druglikeness | -3.6828 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[4-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
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