(E)-3-[3-bromo-5-(2-carboxyethynyl)phenyl]prop-2-enoic acid
Formula:C12H7O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-bromo-5-(2-carboxyethynyl)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-bromo-5-(2-carboxyethynyl)phenyl]prop-2-enoic acid |
| MolecularFormula | C12H7O4Br |
| Smiles | OC(/C=C/c1cc(Br)cc(C#CC(O)=O)c1)=O |
| InChI | InChI=1S/C12H7BrO4/c13-10-6-8(1-3-11(14)15)5-9(7-10)2-4-12(16)17/h1,3,5-7H,(H,14,15)(H,16,17) |
| InChIK | BSNATECEALYKHU-UHFFFAOYSA-N |
| TotalMolweight | 295.088 |
| Molweight | 295.088 |
| MonoisotopicMass | 293.952771 |
| CLogP | 1.9441 |
| CLogS | -3.603 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 196.39 |
| Relative PSA | 0.2662 |
| PolarSurfaceArea | 74.6 |
| Druglikeness | -8.8325 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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