| CID | 20 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 181 |
| pubchem_cactvs_hbond_acceptor | 4 |
| pubchem_cactvs_hbond_donor | 3 |
| pubchem_cactvs_rotatable_bond | 3 |
| pubchem_cactvs_subskeys | AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAEGiIgJJjKCERKAcAEkwBEJmAeI7LTOAAABAAAIQAAAAAIAABCAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 3-(2,3-dihydroxyphenyl)propanoic acid |
| pubchem_iupac_cas_name | 3-(2,3-dihydroxyphenyl)propanoic acid |
| pubchem_iupac_systematic_name | 3-(2,3-dihydroxyphenyl)propanoic acid |
| pubchem_iupac_traditional_name | 3-(2,3-dihydroxyphenyl)propionic acid |
| pubchem_nist_inchi | InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 182.057909 |
| pubchem_molecular_formula | C9H10O4 |
| pubchem_molecular_weight | 182.1733 |
| pubchem_openeye_can_smiles | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
| pubchem_openeye_iso_smiles | C1=CC(=C(C(=C1)O)O)CCC(=O)O |
| pubchem_cactvs_tpsa | 77.8 |
| pubchem_monoisotopic_weight | 182.057909 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 13 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 55 |
| pubchem_bondannotations | 10 12 8
11 12 8
6 8 8
6 9 8
8 10 8
9 11 8 |
