2-(4-amino-2-nitroanilino)ethanesulfonic acid
Formula:C8H11N3O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(4-amino-2-nitroanilino)ethanesulfonic acid is a drug-like molecule.
| MolName | 2-(4-amino-2-nitroanilino)ethanesulfonic acid |
| MolecularFormula | C8H11N3O5S |
| Smiles | Nc(cc1)cc([N+]([O-])=O)c1NCCS(O)(=O)=O |
| InChI | InChI=1S/C8H11N3O5S/c9-6-1-2-7(8(5-6)11(12)13)10-3-4-17(14,15)16/h1-2,5,10H,3-4,9H2,(H,14,15,16) |
| InChIK | IYJZSNHGFVTSEJ-UHFFFAOYSA-N |
| TotalMolweight | 261.257 |
| Molweight | 261.257 |
| MonoisotopicMass | 261.041942 |
| CLogP | -2.1863 |
| CLogS | -1.736 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 179.36 |
| Relative PSA | 0.55101 |
| PolarSurfaceArea | 146.62 |
| Druglikeness | -16.735 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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