[4-bromo-2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
Formula:C20H13N3O3Br2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[4-bromo-2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C20H13N3O3Br2 |
| Smiles | O=C(c1ccncc1)N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C20H13Br2N3O3/c21-16-3-1-14(2-4-16)20(27)28-18-6-5-17(22)11-15(18)12-24-25-19(26)13-7-9-23-10-8-13/h1-12H,(H,25,26) |
| InChIK | SENLYUVTTVTUSP-UHFFFAOYSA-N |
| TotalMolweight | 503.149 |
| Molweight | 503.149 |
| MonoisotopicMass | 500.932364 |
| CLogP | 5.0816 |
| CLogS | -6.064 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 310.52 |
| Relative PSA | 0.22549 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 2.2076 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate | 2 - [4-bromo-2-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
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