2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
Formula:C26H17N3O9S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid is not a drug-like molecule.
| MolName | 2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid |
| MolecularFormula | C26H17N3O9S2 |
| Smiles | [O-][N+](c1cccc(/C=C(/C2=O)\N=C(c3ccccc3)N2c(ccc(c2ccc3)c3S(O)(=O)=O)c2S(O)(=O)=O)c1)=O |
| InChI | InChI=1S/C26H17N3O9S2/c30-26-21(15-16-6-4-9-18(14-16)29(31)32)27-25(17-7-2-1-3-8-17)28(26)22-13-12-19-20(24(22)40(36,37)38)10-5-11-23(19)39(33,34)35/h1-15H,(H,33,34,35)(H,36,37,38) |
| InChIK | ZAJTVUXSTSKIGI-UHFFFAOYSA-N |
| TotalMolweight | 579.565 |
| Molweight | 579.565 |
| MonoisotopicMass | 579.040622 |
| CLogP | -0.0484 |
| CLogS | -4.544 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 383.14 |
| Relative PSA | 0.37031 |
| PolarSurfaceArea | 203.99 |
| Druglikeness | -2.2093 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid | 2 - 2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
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