4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonic acid
Formula:C22H15N3O6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonic acid |
| MolecularFormula | C22H15N3O6S |
| Smiles | [O-][N+](c1ccc(/C=C(/C2=O)\N=C(c3ccccc3)N2c(cc2)ccc2S(O)(=O)=O)cc1)=O |
| InChI | InChI=1S/C22H15N3O6S/c26-22-20(14-15-6-8-18(9-7-15)25(27)28)23-21(16-4-2-1-3-5-16)24(22)17-10-12-19(13-11-17)32(29,30)31/h1-14H,(H,29,30,31) |
| InChIK | WDLGLDQBCAMTQF-UHFFFAOYSA-N |
| TotalMolweight | 449.442 |
| Molweight | 449.442 |
| MonoisotopicMass | 449.068157 |
| CLogP | 0.9865 |
| CLogS | -4.332 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 313.61 |
| Relative PSA | 0.31951 |
| PolarSurfaceArea | 141.24 |
| Druglikeness | -7.1091 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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