3-[(3,4,5-triiodophenyl)sulfonylamino]benzoic acid
Formula:C13H8NO4I3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(3,4,5-triiodophenyl)sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 3-[(3,4,5-triiodophenyl)sulfonylamino]benzoic acid |
| MolecularFormula | C13H8NO4I3S |
| Smiles | OC(c1cccc(NS(c(cc2I)cc(I)c2I)(=O)=O)c1)=O |
| InChI | InChI=1S/C13H8I3NO4S/c14-10-5-9(6-11(15)12(10)16)22(20,21)17-8-3-1-2-7(4-8)13(18)19/h1-6,17H,(H,18,19) |
| InChIK | GETPQVJLNRLYJZ-UHFFFAOYSA-N |
| TotalMolweight | 654.976 |
| Molweight | 654.976 |
| MonoisotopicMass | 654.730823 |
| CLogP | 2.7551 |
| CLogS | -6.01 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 276 |
| Relative PSA | 0.23978 |
| PolarSurfaceArea | 91.85 |
| Druglikeness | -1.4311 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(3,4,5-triiodophenyl)sulfonylamino]benzoic acid | 2 - 3-[(3,4,5-triiodophenyl)sulfonylamino]benzoic acid
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