MolDB5R demo: details for selected entry

3,4-dihydroxybenzoic acid (72)
hit structure

CID72
pubchem_compound_canonicalized1
pubchem_cactvs_complexity157
pubchem_cactvs_hbond_acceptor4
pubchem_cactvs_hbond_donor3
pubchem_cactvs_rotatable_bond1
pubchem_cactvs_subskeysAAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYfK7DTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==
pubchem_iupac_openeye_name3,4-dihydroxybenzoic acid
pubchem_iupac_cas_name3,4-dihydroxybenzoic acid
pubchem_iupac_systematic_name3,4-dihydroxybenzoic acid
pubchem_iupac_traditional_nameprotocatechuic acid
pubchem_nist_inchiInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
pubchem_cactvs_xlogp0
pubchem_exact_mass154.026609
pubchem_molecular_formulaC7H6O4
pubchem_molecular_weight154.12014
pubchem_openeye_can_smilesC1=CC(=C(C=C1C(=O)O)O)O
pubchem_openeye_iso_smilesC1=CC(=C(C=C1C(=O)O)O)O
pubchem_cactvs_tpsa77.8
pubchem_monoisotopic_weight154.026609
pubchem_total_charge0
pubchem_heavy_atom_count11
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count0
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count12
pubchem_bondannotations
5  6  8
5  8  8
6  7  8
7  9  8
8  10  8
9  10  8