[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C21H15N2O3BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C21H15N2O3BrS |
| Smiles | O=C(/C=C/c1ccccc1)Oc(cc1)c(/C=N\NC(c2cccs2)=O)cc1Br |
| InChI | InChI=1S/C21H15BrN2O3S/c22-17-9-10-18(27-20(25)11-8-15-5-2-1-3-6-15)16(13-17)14-23-24-21(26)19-7-4-12-28-19/h1-14H,(H,24,26) |
| InChIK | TXNFXSNTFUSADA-UHFFFAOYSA-N |
| TotalMolweight | 455.331 |
| Molweight | 455.331 |
| MonoisotopicMass | 453.998674 |
| CLogP | 5.5531 |
| CLogS | -6.405 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 315.57 |
| Relative PSA | 0.25164 |
| PolarSurfaceArea | 96 |
| Druglikeness | 1.9433 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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