Aconitic Acid
Representations & DB's id
| ||
| ChEBI: | CHEBI:32806 | |
|---|---|---|
| ChEMBL: | CHEMBL153658 | |
| PubChem: | 444212 | |
| IUPAC: | (E)-prop-1-ene-1,2,3-tricarboxylic acid | |
| Standard InChI: | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ | |
| Standard InChI Key: | GTZCVFVGUGFEME-HNQUOIGGSA-N | |
| SMILES: | OC(=O)C/C(=CC(=O)O)/C(=O)O | |
Molecular propeties
| ||
| AlogP: | -0.44 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 0 | |
| Molecular Weight: | 174.02 | |
| Topological polar surface area: | 112 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.167 | |
| Number of carbons: | 6 | |