(E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid
Formula:C7H5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid |
| MolecularFormula | C7H5O2BrS |
| Smiles | OC(/C=C/c1cc(Br)cs1)=O |
| InChI | InChI=1S/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10) |
| InChIK | VHKFUECAKTYKCR-UHFFFAOYSA-N |
| TotalMolweight | 233.085 |
| Molweight | 233.085 |
| MonoisotopicMass | 231.919361 |
| CLogP | 2.0657 |
| CLogS | -2.843 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 138.43 |
| Relative PSA | 0.33591 |
| PolarSurfaceArea | 65.54 |
| Druglikeness | -3.5383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| Fragments | 1 |
| Non HAtoms | 11 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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