MolDB5R demo: details for selected entry

3-aminopropanal (75)
hit structure

CID75
pubchem_compound_canonicalized1
pubchem_cactvs_complexity28
pubchem_cactvs_hbond_acceptor2
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond2
pubchem_cactvs_subskeysAAADcYBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADhgAYAAABAAAAIAAgQgAAAAAAAAAAAAIEAAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name3-aminopropanal
pubchem_iupac_cas_name3-aminopropanal
pubchem_iupac_systematic_name3-azanylpropanal
pubchem_iupac_traditional_name3-aminopropionaldehyde
pubchem_nist_inchiInChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2
pubchem_cactvs_xlogp0
pubchem_exact_mass73.052764
pubchem_molecular_formulaC3H7NO
pubchem_molecular_weight73.09378
pubchem_openeye_can_smilesC(CN)C=O
pubchem_openeye_iso_smilesC(CN)C=O
pubchem_cactvs_tpsa43.1
pubchem_monoisotopic_weight73.052764
pubchem_total_charge0
pubchem_heavy_atom_count5
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_count2