4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid
Formula:C19H19N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C19H19N3O5S |
| Smiles | OC(c1ccc(/C=N\NC(c2cccc(S(N3CCCC3)(=O)=O)c2)=O)cc1)=O |
| InChI | InChI=1S/C19H19N3O5S/c23-18(21-20-13-14-6-8-15(9-7-14)19(24)25)16-4-3-5-17(12-16)28(26,27)22-10-1-2-11-22/h3-9,12-13H,1-2,10-11H2,(H,21,23)(H,24,25) |
| InChIK | XEMZMUNTRSGSRF-UHFFFAOYSA-N |
| TotalMolweight | 401.442 |
| Molweight | 401.442 |
| MonoisotopicMass | 401.104542 |
| CLogP | 2.5515 |
| CLogS | -3.559 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 291.51 |
| Relative PSA | 0.32342 |
| PolarSurfaceArea | 124.52 |
| Druglikeness | -4.0796 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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