2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid
Formula:C20H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C20H21N3O5S |
| Smiles | OC(c1c(/C=N\NC(c2cccc(S(N3CCCCC3)(=O)=O)c2)=O)cccc1)=O |
| InChI | InChI=1S/C20H21N3O5S/c24-19(22-21-14-16-7-2-3-10-18(16)20(25)26)15-8-6-9-17(13-15)29(27,28)23-11-4-1-5-12-23/h2-3,6-10,13-14H,1,4-5,11-12H2,(H,22,24)(H,25,26) |
| InChIK | GZNLBSUPNVQJNF-UHFFFAOYSA-N |
| TotalMolweight | 415.469 |
| Molweight | 415.469 |
| MonoisotopicMass | 415.120192 |
| CLogP | 2.8935 |
| CLogS | -3.829 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 305.27 |
| Relative PSA | 0.30884 |
| PolarSurfaceArea | 124.52 |
| Druglikeness | -3.5787 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]benzoic acid
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