[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
Formula:C23H17N2O5I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate |
| MolecularFormula | C23H17N2O5I |
| Smiles | O=C(c(cc1)cc2c1OCCO2)N/N=C\c(cc1)ccc1OC(c(cccc1)c1I)=O |
| InChI | InChI=1S/C23H17IN2O5/c24-19-4-2-1-3-18(19)23(28)31-17-8-5-15(6-9-17)14-25-26-22(27)16-7-10-20-21(13-16)30-12-11-29-20/h1-10,13-14H,11-12H2,(H,26,27) |
| InChIK | HAUPJGFFKITVSU-UHFFFAOYSA-N |
| TotalMolweight | 528.297 |
| Molweight | 528.297 |
| MonoisotopicMass | 528.018221 |
| CLogP | 5.048 |
| CLogS | -6.389 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 334.8 |
| Relative PSA | 0.23611 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | -2.6348 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64516 |
| 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 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate | 2 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
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