azane;2-(2-hydroxy-3,5-dinitrophenyl)-4,6-dinitrophenol
Formula:C12H6N4O10.H3N.H3N
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
azane;2-(2-hydroxy-3,5-dinitrophenyl)-4,6-dinitrophenol is not a drug-like molecule.
| MolName | azane;2-(2-hydroxy-3,5-dinitrophenyl)-4,6-dinitrophenol |
| MolecularFormula | C12H6N4O10.H3N.H3N |
| Smiles | [O-][N+](c(cc1[N+]([O-])=O)cc(-c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)c1O)=O.N.N |
| InChI | InChI=1S/C12H6N4O10.2H3N/c17-11-7(1-5(13(19)20)3-9(11)15(23)24)8-2-6(14(21)22)4-10(12(8)18)16(25)26;;/h1-4,17-18H;2*1H3 |
| InChIK | MAVHNVMEIUTYJC-UHFFFAOYSA-N |
| TotalMolweight | 400.259 |
| Molweight | 366.198 |
| MonoisotopicMass | 366.008396 |
| CLogP | -1.059 |
| CLogS | -4.95 |
| H Acceptors | 14 |
| H Donors | 2 |
| TotalSurfaceArea | 240.4 |
| Relative PSA | 0.61514 |
| PolarSurfaceArea | 223.74 |
| Druglikeness | -7.3777 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.38462 |
| Fragments | 3 |
| Non HAtoms | 26 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 13 |
| AcidicOxygens | 4 |
| StereoCon |
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1 - azane;2-(2-hydroxy-3,5-dinitrophenyl)-4,6-dinitrophenol | 2 - azane;2-(2-hydroxy-3,5-dinitrophenyl)-4,6-dinitrophenol
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