3-amino-5-nitro-4-oxidobenzenesulfonate
Formula:C6H4N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-amino-5-nitro-4-oxidobenzenesulfonate is a drug-like molecule.
| MolName | 3-amino-5-nitro-4-oxidobenzenesulfonate |
| MolecularFormula | C6H4N2O6S |
| Smiles | Nc1cc(S([O-])(=O)=O)cc([N+]([O-])=O)c1[O-] |
| InChI | InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)/p-2 |
| InChIK | RHPXYZMDLOJTFF-UHFFFAOYSA-L |
| TotalMolweight | 232.172 |
| Molweight | 232.172 |
| MonoisotopicMass | 231.979008 |
| CLogP | -5.3399 |
| CLogS | -0.462 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 149.09 |
| Relative PSA | 0.68972 |
| PolarSurfaceArea | 160.48 |
| Druglikeness | -13.062 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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