[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
Formula:C21H12N3O5Br3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is not a drug-like molecule.
| MolName | [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate |
| MolecularFormula | C21H12N3O5Br3 |
| Smiles | O=C(c1cncc(Br)c1)N/N=C\c1cc(Br)cc(Br)c1OC(c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C21H12Br3N3O5/c22-14-3-12(8-26-27-20(28)13-4-15(23)9-25-7-13)19(16(24)6-14)32-21(29)11-1-2-17-18(5-11)31-10-30-17/h1-9H,10H2,(H,27,28) |
| InChIK | ZOGSTZGNLMJRNN-UHFFFAOYSA-N |
| TotalMolweight | 626.054 |
| Molweight | 626.054 |
| MonoisotopicMass | 622.832705 |
| CLogP | 5.9182 |
| CLogS | -7.609 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 349.41 |
| Relative PSA | 0.25763 |
| 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 | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| 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)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate | 2 - [2,4-dibromo-6-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
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