2-[[2-[(2E)-2-[(2-iodophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
Formula:C20H15N4O6IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[2-[(2E)-2-[(2-iodophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid is not a drug-like molecule.
| MolName | 2-[[2-[(2E)-2-[(2-iodophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid |
| MolecularFormula | C20H15N4O6IS |
| Smiles | [O-][N+](c(cc1)cc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C/c(cccc1)c1I)=O |
| InChI | InChI=1S/C20H15IN4O6S/c21-16-7-3-1-5-13(16)12-22-23-18-10-9-14(25(28)29)11-19(18)32(30,31)24-17-8-4-2-6-15(17)20(26)27/h1-12,23-24H,(H,26,27) |
| InChIK | DHEYNKQDLWYEOV-UHFFFAOYSA-N |
| TotalMolweight | 566.327 |
| Molweight | 566.327 |
| MonoisotopicMass | 565.975704 |
| CLogP | 4.1406 |
| CLogS | -5.971 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 343.09 |
| Relative PSA | 0.34851 |
| PolarSurfaceArea | 162.06 |
| Druglikeness | -2.3946 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[[2-[(2E)-2-[(2-iodophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid | 2 - 2-[[2-[(2E)-2-[(2-iodophenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
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