MolDB5R demo: details for selected entry

3-acetyloxy-4-(trimethylazaniumyl)butanoate (1)
hit structure

CID1
pubchem_compound_canonicalized1
pubchem_cactvs_complexity214
pubchem_cactvs_hbond_acceptor4
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond5
pubchem_cactvs_subskeysAAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name3-acetoxy-4-(trimethylammonio)butanoate
pubchem_iupac_cas_name3-acetoxy-4-(trimethylammonio)butanoate
pubchem_iupac_systematic_name3-acetyloxy-4-(trimethylazaniumyl)butanoate
pubchem_iupac_traditional_name3-acetoxy-4-(trimethylammonio)butyrate
pubchem_nist_inchiInChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
pubchem_cactvs_xlogp0
pubchem_exact_mass203.115758
pubchem_molecular_formulaC9H17NO4
pubchem_molecular_weight203.23558
pubchem_openeye_can_smilesCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
pubchem_openeye_iso_smilesCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
pubchem_cactvs_tpsa66.4
pubchem_monoisotopic_weight203.115758
pubchem_total_charge0
pubchem_heavy_atom_count14
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count1
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count1
pubchem_bondannotations
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