2-[4-[(2,4-diaminophenyl)diazenyl]anilino]-5-nitrobenzenesulfonic acid
Formula:C18H16N6O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[4-[(2,4-diaminophenyl)diazenyl]anilino]-5-nitrobenzenesulfonic acid is not a drug-like molecule.
| MolName | 2-[4-[(2,4-diaminophenyl)diazenyl]anilino]-5-nitrobenzenesulfonic acid |
| MolecularFormula | C18H16N6O5S |
| Smiles | Nc(cc1)cc(N)c1/N=N/c(cc1)ccc1Nc(ccc([N+]([O-])=O)c1)c1S(O)(=O)=O |
| InChI | InChI=1S/C18H16N6O5S/c19-11-1-7-16(15(20)9-11)23-22-13-4-2-12(3-5-13)21-17-8-6-14(24(25)26)10-18(17)30(27,28)29/h1-10,21H,19-20H2,(H,27,28,29) |
| InChIK | JMFLQEZGKLTFCK-UHFFFAOYSA-N |
| TotalMolweight | 428.428 |
| Molweight | 428.428 |
| MonoisotopicMass | 428.090289 |
| CLogP | 0.8867 |
| CLogS | -4.904 |
| H Acceptors | 11 |
| H Donors | 4 |
| TotalSurfaceArea | 302.9 |
| Relative PSA | 0.45269 |
| PolarSurfaceArea | 197.36 |
| Druglikeness | -23.67 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; 1,3-diamino-aryl; azo |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amines | 3 |
| Aromatic Amines | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[4-[(2,4-diaminophenyl)diazenyl]anilino]-5-nitrobenzenesulfonic acid | 2 - 2-[4-[(2,4-diaminophenyl)diazenyl]anilino]-5-nitrobenzenesulfonic acid
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