[2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
Formula:C24H17N2O5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate is not a drug-like molecule.
| MolName | [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C24H17N2O5Br |
| Smiles | O=C(/C=C/c1ccccc1)Oc(cc1)c(/C=N\NC(c(cc2)cc3c2OCO3)=O)cc1Br |
| InChI | InChI=1S/C24H17BrN2O5/c25-19-8-10-20(32-23(28)11-6-16-4-2-1-3-5-16)18(12-19)14-26-27-24(29)17-7-9-21-22(13-17)31-15-30-21/h1-14H,15H2,(H,27,29) |
| InChIK | WYHFDFXVGQOAOA-UHFFFAOYSA-N |
| TotalMolweight | 493.312 |
| Molweight | 493.312 |
| MonoisotopicMass | 492.032084 |
| CLogP | 5.7979 |
| CLogS | -7.106 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 339.89 |
| Relative PSA | 0.23258 |
| PolarSurfaceArea | 86.22 |
| Druglikeness | 0.046667 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate | 2 - [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
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