(E)-3-(2-bromo-5-fluorophenyl)prop-2-enoic acid
Formula:C9H6O2BrF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(2-bromo-5-fluorophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(2-bromo-5-fluorophenyl)prop-2-enoic acid |
| MolecularFormula | C9H6O2BrF |
| Smiles | OC(/C=C/c(cc(cc1)F)c1Br)=O |
| InChI | InChI=1S/C9H6BrFO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h1-5H,(H,12,13) |
| InChIK | AWWFJLNOEZAVHZ-UHFFFAOYSA-N |
| TotalMolweight | 245.047 |
| Molweight | 245.047 |
| MonoisotopicMass | 243.953519 |
| CLogP | 2.2999 |
| CLogS | -3.147 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 148.84 |
| Relative PSA | 0.17562 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -2.9625 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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