[3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
Formula:C23H17N2O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate |
| MolecularFormula | C23H17N2O5F |
| Smiles | O=C(c(cc1)cc2c1OCCO2)N/N=C\c1cccc(OC(c2cccc(F)c2)=O)c1 |
| InChI | InChI=1S/C23H17FN2O5/c24-18-5-2-4-17(12-18)23(28)31-19-6-1-3-15(11-19)14-25-26-22(27)16-7-8-20-21(13-16)30-10-9-29-20/h1-8,11-14H,9-10H2,(H,26,27) |
| InChIK | ZSTKXECZPJQODN-UHFFFAOYSA-N |
| TotalMolweight | 420.395 |
| Molweight | 420.395 |
| MonoisotopicMass | 420.112151 |
| CLogP | 4.7117 |
| CLogS | -5.687 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 314.87 |
| Relative PSA | 0.25106 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | -4.4343 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| StereoCon |
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1 - [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate | 2 - [3-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
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