2-[[2-[(2E)-2-benzylidenehydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
Formula:C20H16N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-[(2E)-2-benzylidenehydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is a drug-like molecule.
| MolName | 2-[[2-[(2E)-2-benzylidenehydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C20H16N4O6S |
| Smiles | [O-][N+](c(cc1)cc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C/c1ccccc1)=O |
| InChI | InChI=1S/C20H16N4O6S/c25-20(26)16-8-4-5-9-17(16)23-31(29,30)19-12-15(24(27)28)10-11-18(19)22-21-13-14-6-2-1-3-7-14/h1-13,22-23H,(H,25,26) |
| InChIK | VDCMXJABFYGCOV-UHFFFAOYSA-N |
| TotalMolweight | 440.435 |
| Molweight | 440.435 |
| MonoisotopicMass | 440.079056 |
| CLogP | 3.7035 |
| CLogS | -4.955 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 316.81 |
| Relative PSA | 0.37742 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -2.7867 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[2-[(2E)-2-benzylidenehydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[2-[(2E)-2-benzylidenehydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
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