[3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
Formula:C21H16N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C21H16N2O5S |
| Smiles | O=C(c1cccs1)Oc1cc(/C=N\NC(c(cc2)cc3c2OCCO3)=O)ccc1 |
| InChI | InChI=1S/C21H16N2O5S/c24-20(15-6-7-17-18(12-15)27-9-8-26-17)23-22-13-14-3-1-4-16(11-14)28-21(25)19-5-2-10-29-19/h1-7,10-13H,8-9H2,(H,23,24) |
| InChIK | HTOSHSNGHDDMAS-UHFFFAOYSA-N |
| TotalMolweight | 408.433 |
| Molweight | 408.433 |
| MonoisotopicMass | 408.077993 |
| CLogP | 4.4775 |
| CLogS | -5.383 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 304.46 |
| Relative PSA | 0.32651 |
| PolarSurfaceArea | 114.46 |
| Druglikeness | -1.0951 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate | 2 - [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
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