4-(4-amino-2-nitrophenyl)-3-nitroaniline
Formula:C12H10N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-(4-amino-2-nitrophenyl)-3-nitroaniline is a drug-like molecule.
| MolName | 4-(4-amino-2-nitrophenyl)-3-nitroaniline |
| MolecularFormula | C12H10N4O4 |
| Smiles | Nc(cc1)cc([N+]([O-])=O)c1-c(ccc(N)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C12H10N4O4/c13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20/h1-6H,13-14H2 |
| InChIK | FEJXQZAKAOGYBC-UHFFFAOYSA-N |
| TotalMolweight | 274.235 |
| Molweight | 274.235 |
| MonoisotopicMass | 274.070206 |
| CLogP | 0.121 |
| CLogS | -4.774 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 197.4 |
| Relative PSA | 0.46292 |
| PolarSurfaceArea | 143.68 |
| Druglikeness | -7.0828 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| 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 | 2 |
| Symmetricatoms | 10 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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