2-[4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C20H21N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(Z)-[(3-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C20H21N3O6S |
| Smiles | OC(COc1ccc(/C=N\NC(c2cccc(S(N3CCCC3)(=O)=O)c2)=O)cc1)=O |
| InChI | InChI=1S/C20H21N3O6S/c24-19(25)14-29-17-8-6-15(7-9-17)13-21-22-20(26)16-4-3-5-18(12-16)30(27,28)23-10-1-2-11-23/h3-9,12-13H,1-2,10-11,14H2,(H,22,26)(H,24,25) |
| InChIK | RBDQHABSTCGNFV-UHFFFAOYSA-N |
| TotalMolweight | 431.468 |
| Molweight | 431.468 |
| MonoisotopicMass | 431.115107 |
| CLogP | 2.1264 |
| CLogS | -3.339 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 315.27 |
| Relative PSA | 0.33076 |
| PolarSurfaceArea | 133.75 |
| Druglikeness | 1.6535 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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