[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C25H17N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C25H17N2O4Br |
| Smiles | O=C(/C=C/c1ccccc1)Oc1ccc(/C=N\NC(c2cc(cc(cc3)Br)c3o2)=O)cc1 |
| InChI | InChI=1S/C25H17BrN2O4/c26-20-9-12-22-19(14-20)15-23(32-22)25(30)28-27-16-18-6-10-21(11-7-18)31-24(29)13-8-17-4-2-1-3-5-17/h1-16H,(H,28,30) |
| InChIK | JOUXZGZVRDAOQA-UHFFFAOYSA-N |
| TotalMolweight | 489.324 |
| Molweight | 489.324 |
| MonoisotopicMass | 488.037169 |
| CLogP | 6.1921 |
| CLogS | -7.578 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 343.92 |
| Relative PSA | 0.21272 |
| PolarSurfaceArea | 80.9 |
| Druglikeness | 0.46265 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate | 2 - [4-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
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