[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
Formula:C23H17N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C23H17N2O5Br |
| Smiles | O=C(c(cc1)cc2c1OCCO2)N/N=C\c(cc1)ccc1OC(c1cccc(Br)c1)=O |
| InChI | InChI=1S/C23H17BrN2O5/c24-18-3-1-2-17(12-18)23(28)31-19-7-4-15(5-8-19)14-25-26-22(27)16-6-9-20-21(13-16)30-11-10-29-20/h1-9,12-14H,10-11H2,(H,26,27) |
| InChIK | APPPYDAHTPIJJP-UHFFFAOYSA-N |
| TotalMolweight | 481.301 |
| Molweight | 481.301 |
| MonoisotopicMass | 480.032084 |
| CLogP | 5.3361 |
| CLogS | -6.207 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 327.15 |
| Relative PSA | 0.24163 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | -4.8843 |
| 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] 3-bromobenzoate | 2 - [4-[(Z)-(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
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