3,4-dinitro-5-phenylbenzene-1,2-diol
Formula:C12H8N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,4-dinitro-5-phenylbenzene-1,2-diol is a drug-like molecule.
| MolName | 3,4-dinitro-5-phenylbenzene-1,2-diol |
| MolecularFormula | C12H8N2O6 |
| Smiles | [O-][N+](c(c([N+]([O-])=O)c(c(O)c1)O)c1-c1ccccc1)=O |
| InChI | InChI=1S/C12H8N2O6/c15-9-6-8(7-4-2-1-3-5-7)10(13(17)18)11(12(9)16)14(19)20/h1-6,15-16H |
| InChIK | KDWOQPSMVZEWFP-UHFFFAOYSA-N |
| TotalMolweight | 276.204 |
| Molweight | 276.204 |
| MonoisotopicMass | 276.038238 |
| CLogP | 0.7842 |
| CLogS | -4.03 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 193.06 |
| Relative PSA | 0.45084 |
| PolarSurfaceArea | 132.1 |
| Druglikeness | -7.3777 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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