5-Prop-1-ynylthiophene-2-carboxylic acid
PubChem CID: 12304748
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| Compound Synonyms | CHEMBL4212244 |
|---|---|
| Topological Polar Surface Area | 65.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-prop-1-ynylthiophene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C8H6O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTBDITKTDDZLAZ-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.062 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.216 |
| Compound Name | 5-Prop-1-ynylthiophene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.009 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.009 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5646098363636365 |
| Inchi | InChI=1S/C8H6O2S/c1-2-3-6-4-5-7(11-6)8(9)10/h4-5H,1H3,(H,9,10) |
| Smiles | CC#CC1=CC=C(S1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients