3,4,5-trinitrobenzene-1,2-diamine
Formula:C6H5N5O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,4,5-trinitrobenzene-1,2-diamine is not a drug-like molecule.
| MolName | 3,4,5-trinitrobenzene-1,2-diamine |
| MolecularFormula | C6H5N5O6 |
| Smiles | Nc(cc(c([N+]([O-])=O)c1[N+]([O-])=O)[N+]([O-])=O)c1N |
| InChI | InChI=1S/C6H5N5O6/c7-2-1-3(9(12)13)5(10(14)15)6(4(2)8)11(16)17/h1H,7-8H2 |
| InChIK | DWSHPNQTKZNJFW-UHFFFAOYSA-N |
| TotalMolweight | 243.135 |
| Molweight | 243.135 |
| MonoisotopicMass | 243.023985 |
| CLogP | -2.4598 |
| CLogS | -3.148 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 161.31 |
| Relative PSA | 0.75507 |
| PolarSurfaceArea | 189.5 |
| Druglikeness | -7.2389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 1,2-diamino-aryl |
| Shape Index | 0.41176 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 3 |
| StereoCon |
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