2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoic acid
Formula:C18H18N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C18H18N4O6S |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c(cccc1)c1C(O)=O)=O |
| InChI | InChI=1S/C18H18N4O6S/c23-18(24)15-6-2-1-5-13(15)12-19-20-16-8-7-14(11-17(16)22(25)26)29(27,28)21-9-3-4-10-21/h1-2,5-8,11-12,20H,3-4,9-10H2,(H,23,24) |
| InChIK | ZSAHPHIEDWUTDS-UHFFFAOYSA-N |
| TotalMolweight | 418.429 |
| Molweight | 418.429 |
| MonoisotopicMass | 418.094706 |
| CLogP | 3.2692 |
| CLogS | -3.447 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 297.43 |
| Relative PSA | 0.37542 |
| PolarSurfaceArea | 153.27 |
| Druglikeness | -6.5821 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoic acid
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