[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
Formula:C20H12N3O3Br3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate is not a drug-like molecule.
| MolName | [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate |
| MolecularFormula | C20H12N3O3Br3 |
| Smiles | O=C(c1ccncc1)N/N=C\c1cc(Br)cc(Br)c1OC(c(cccc1)c1Br)=O |
| InChI | InChI=1S/C20H12Br3N3O3/c21-14-9-13(11-25-26-19(27)12-5-7-24-8-6-12)18(17(23)10-14)29-20(28)15-3-1-2-4-16(15)22/h1-11H,(H,26,27) |
| InChIK | GSQKCVKRNMAGIX-UHFFFAOYSA-N |
| TotalMolweight | 582.045 |
| Molweight | 582.045 |
| MonoisotopicMass | 578.842875 |
| CLogP | 5.8068 |
| CLogS | -6.898 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 329.15 |
| Relative PSA | 0.21273 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 2.2076 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate | 2 - [2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
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