3-(4-hydroxyanilino)-2,6-dinitrobenzenesulfonic acid
Formula:C12H9N3O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-hydroxyanilino)-2,6-dinitrobenzenesulfonic acid is not a drug-like molecule.
| MolName | 3-(4-hydroxyanilino)-2,6-dinitrobenzenesulfonic acid |
| MolecularFormula | C12H9N3O8S |
| Smiles | [O-][N+](c(c(S(O)(=O)=O)c1[N+]([O-])=O)ccc1Nc(cc1)ccc1O)=O |
| InChI | InChI=1S/C12H9N3O8S/c16-8-3-1-7(2-4-8)13-9-5-6-10(14(17)18)12(24(21,22)23)11(9)15(19)20/h1-6,13,16H,(H,21,22,23) |
| InChIK | YFPQLLJMKAPUQU-UHFFFAOYSA-N |
| TotalMolweight | 355.282 |
| Molweight | 355.282 |
| MonoisotopicMass | 355.011037 |
| CLogP | -1.2282 |
| CLogS | -2.424 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 233.1 |
| Relative PSA | 0.54517 |
| PolarSurfaceArea | 186.65 |
| Druglikeness | -6.6678 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 3-(4-hydroxyanilino)-2,6-dinitrobenzenesulfonic acid | 2 - 3-(4-hydroxyanilino)-2,6-dinitrobenzenesulfonic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off