2-[2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C21H23N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C21H23N3O6S |
| Smiles | OC(COc1c(/C=N\NC(c2cccc(S(N3CCCCC3)(=O)=O)c2)=O)cccc1)=O |
| InChI | InChI=1S/C21H23N3O6S/c25-20(26)15-30-19-10-3-2-7-17(19)14-22-23-21(27)16-8-6-9-18(13-16)31(28,29)24-11-4-1-5-12-24/h2-3,6-10,13-14H,1,4-5,11-12,15H2,(H,23,27)(H,25,26) |
| InChIK | BJDNRCSTUXSHKL-UHFFFAOYSA-N |
| TotalMolweight | 445.495 |
| Molweight | 445.495 |
| MonoisotopicMass | 445.130757 |
| CLogP | 2.4684 |
| CLogS | -3.609 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 329.03 |
| Relative PSA | 0.31693 |
| PolarSurfaceArea | 133.75 |
| Druglikeness | 0.33574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[(3-piperidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
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