[2,4-dibromo-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C21H13N3O5Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2,4-dibromo-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is not a drug-like molecule.
| MolName | [2,4-dibromo-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C21H13N3O5Br2 |
| Smiles | O=C(c1cnccc1)N/N=C\c1cc(Br)cc(Br)c1OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C21H13Br2N3O5/c22-15-6-14(10-25-26-20(27)13-2-1-5-24-9-13)19(16(23)8-15)31-21(28)12-3-4-17-18(7-12)30-11-29-17/h1-10H,11H2,(H,26,27) |
| InChIK | FGIFMWYBUWMLAE-UHFFFAOYSA-N |
| TotalMolweight | 547.158 |
| Molweight | 547.158 |
| MonoisotopicMass | 544.922194 |
| CLogP | 5.193 |
| CLogS | -6.775 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.78 |
| Relative PSA | 0.27214 |
| PolarSurfaceArea | 99.11 |
| Druglikeness | 2.164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2,4-dibromo-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [2,4-dibromo-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
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