4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
Formula:C13H11N3O8S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid is not a drug-like molecule.
| MolName | 4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid |
| MolecularFormula | C13H11N3O8S2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(ccc(S(O)(=O)=O)c1)c1S(O)(=O)=O)=O |
| InChI | InChI=1S/C13H11N3O8S2/c17-16(18)11-4-2-10(3-5-11)15-14-8-9-1-6-12(25(19,20)21)7-13(9)26(22,23)24/h1-8,15H,(H,19,20,21)(H,22,23,24) |
| InChIK | JUALIKZKOPFCOP-UHFFFAOYSA-N |
| TotalMolweight | 401.375 |
| Molweight | 401.375 |
| MonoisotopicMass | 400.998757 |
| CLogP | -0.5393 |
| CLogS | -0.821 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 262.77 |
| Relative PSA | 0.52042 |
| PolarSurfaceArea | 195.71 |
| Druglikeness | -10.527 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - 4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid | 2 - 4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzene-1,3-disulfonic acid
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