[4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C21H15N4O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C21H15N4O3Br |
| Smiles | O=C(/C=C/c1ccccc1)Oc(cc1)c(/C=N\NC(c2nccnc2)=O)cc1Br |
| InChI | InChI=1S/C21H15BrN4O3/c22-17-7-8-19(29-20(27)9-6-15-4-2-1-3-5-15)16(12-17)13-25-26-21(28)18-14-23-10-11-24-18/h1-14H,(H,26,28) |
| InChIK | MBNHUEMDDKBLGP-UHFFFAOYSA-N |
| TotalMolweight | 451.279 |
| Molweight | 451.279 |
| MonoisotopicMass | 450.032752 |
| CLogP | 3.7387 |
| CLogS | -4.829 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 317.15 |
| Relative PSA | 0.25537 |
| PolarSurfaceArea | 93.54 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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