(E)-4-(2-bromophenyl)but-3-enoic acid
Formula:C10H9O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(2-bromophenyl)but-3-enoic acid is a drug-like molecule.
| MolName | (E)-4-(2-bromophenyl)but-3-enoic acid |
| MolecularFormula | C10H9O2Br |
| Smiles | OC(C/C=C/c(cccc1)c1Br)=O |
| InChI | InChI=1S/C10H9BrO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-6H,7H2,(H,12,13) |
| InChIK | ZFNRGVBIBZLKOG-UHFFFAOYSA-N |
| TotalMolweight | 241.083 |
| Molweight | 241.083 |
| MonoisotopicMass | 239.978591 |
| CLogP | 2.6535 |
| CLogS | -3.103 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 156.25 |
| Relative PSA | 0.1673 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -4.4705 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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