(Z)-2-bromo-4-oxo-4-phenylbut-2-enoic acid
Formula:C10H7O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(Z)-2-bromo-4-oxo-4-phenylbut-2-enoic acid is a drug-like molecule.
| MolName | (Z)-2-bromo-4-oxo-4-phenylbut-2-enoic acid |
| MolecularFormula | C10H7O3Br |
| Smiles | OC(/C(/Br)=C/C(c1ccccc1)=O)=O |
| InChI | InChI=1S/C10H7BrO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-6H,(H,13,14) |
| InChIK | QEBVLSYVLCYHMZ-UHFFFAOYSA-N |
| TotalMolweight | 255.067 |
| Molweight | 255.067 |
| MonoisotopicMass | 253.957856 |
| CLogP | 1.5037 |
| CLogS | -2.92 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 158.45 |
| Relative PSA | 0.24727 |
| PolarSurfaceArea | 54.37 |
| Druglikeness | -9.185 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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