(2E)-2-[[2-nitro-4-(phenylsulfamoyl)phenyl]hydrazinylidene]pentanedioic acid
Formula:C17H16N4O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(2E)-2-[[2-nitro-4-(phenylsulfamoyl)phenyl]hydrazinylidene]pentanedioic acid is not a drug-like molecule.
| MolName | (2E)-2-[[2-nitro-4-(phenylsulfamoyl)phenyl]hydrazinylidene]pentanedioic acid |
| MolecularFormula | C17H16N4O8S |
| Smiles | [O-][N+](c(cc(cc1)S(Nc2ccccc2)(=O)=O)c1N/N=C(\CCC(O)=O)/C(O)=O)=O |
| InChI | InChI=1S/C17H16N4O8S/c22-16(23)9-8-14(17(24)25)19-18-13-7-6-12(10-15(13)21(26)27)30(28,29)20-11-4-2-1-3-5-11/h1-7,10,18,20H,8-9H2,(H,22,23)(H,24,25) |
| InChIK | NGQOPTJGOROEQY-UHFFFAOYSA-N |
| TotalMolweight | 436.4 |
| Molweight | 436.4 |
| MonoisotopicMass | 436.068886 |
| CLogP | 1.3603 |
| CLogS | -3.398 |
| H Acceptors | 12 |
| H Donors | 4 |
| TotalSurfaceArea | 306.88 |
| Relative PSA | 0.47481 |
| PolarSurfaceArea | 199.36 |
| Druglikeness | -6.4149 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - (2E)-2-[[2-nitro-4-(phenylsulfamoyl)phenyl]hydrazinylidene]pentanedioic acid | 2 - (2E)-2-[[2-nitro-4-(phenylsulfamoyl)phenyl]hydrazinylidene]pentanedioic acid
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