[4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C22H16N3O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C22H16N3O3Br |
| Smiles | O=C(/C=C/c1ccccc1)Oc(cc1)c(/C=N\NC(c2cnccc2)=O)cc1Br |
| InChI | InChI=1S/C22H16BrN3O3/c23-19-9-10-20(29-21(27)11-8-16-5-2-1-3-6-16)18(13-19)15-25-26-22(28)17-7-4-12-24-14-17/h1-15H,(H,26,28) |
| InChIK | XRLGCDWSKLPZLZ-UHFFFAOYSA-N |
| TotalMolweight | 450.291 |
| Molweight | 450.291 |
| MonoisotopicMass | 449.037503 |
| CLogP | 4.6856 |
| CLogS | -5.6 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.39 |
| Relative PSA | 0.21992 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 0.07203 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| 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 - [4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate | 2 - [4-bromo-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
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