(4E)-4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid
Formula:C22H25N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid is a drug-like molecule.
| MolName | (4E)-4-phenyl-4-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]butanoic acid |
| MolecularFormula | C22H25N3O5S |
| Smiles | OC(CC/C(/c1ccccc1)=N\NC(c1cccc(S(N2CCCCC2)(=O)=O)c1)=O)=O |
| InChI | InChI=1S/C22H25N3O5S/c26-21(27)13-12-20(17-8-3-1-4-9-17)23-24-22(28)18-10-7-11-19(16-18)31(29,30)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H,24,28)(H,26,27) |
| InChIK | ZOBWWXCAAXOJSD-UHFFFAOYSA-N |
| TotalMolweight | 443.523 |
| Molweight | 443.523 |
| MonoisotopicMass | 443.151492 |
| CLogP | 2.9788 |
| CLogS | -4.191 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 331 |
| Relative PSA | 0.28483 |
| PolarSurfaceArea | 124.52 |
| Druglikeness | -0.77595 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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