[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C23H17N2O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is a drug-like molecule.
| MolName | [3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C23H17N2O6Cl |
| Smiles | O=C(COc(cccc1)c1Cl)N/N=C\c1cc(OC(c(cc2)cc3c2OCO3)=O)ccc1 |
| InChI | InChI=1S/C23H17ClN2O6/c24-18-6-1-2-7-19(18)29-13-22(27)26-25-12-15-4-3-5-17(10-15)32-23(28)16-8-9-20-21(11-16)31-14-30-20/h1-12H,13-14H2,(H,26,27) |
| InChIK | GEHDHIYQHNLAJD-UHFFFAOYSA-N |
| TotalMolweight | 452.849 |
| Molweight | 452.849 |
| MonoisotopicMass | 452.077515 |
| CLogP | 4.9244 |
| CLogS | -6.418 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 333.94 |
| Relative PSA | 0.26666 |
| PolarSurfaceArea | 95.45 |
| Druglikeness | 3.9914 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| StereoCon |
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1 - [3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
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