5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
Formula:C14H11N2O8S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate is a drug-like molecule.
| MolName | 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate |
| MolecularFormula | C14H11N2O8S2 |
| Smiles | Nc1cc(S([O-])(=O)=O)c(/C=C/c(ccc([N+]([O-])=O)c2)c2S(O)(=O)=O)cc1 |
| InChI | InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/p-1 |
| InChIK | GHBWBMDGBCKAQU-UHFFFAOYSA-M |
| TotalMolweight | 399.379 |
| Molweight | 399.379 |
| MonoisotopicMass | 398.995683 |
| CLogP | -3.4385 |
| CLogS | -1.5 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 262.75 |
| Relative PSA | 0.49564 |
| PolarSurfaceArea | 200.17 |
| Druglikeness | -17.442 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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