CID | 1 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 214 |
pubchem_cactvs_hbond_acceptor | 4 |
pubchem_cactvs_hbond_donor | 0 |
pubchem_cactvs_rotatable_bond | 5 |
pubchem_cactvs_subskeys | AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 3-acetoxy-4-(trimethylammonio)butanoate |
pubchem_iupac_cas_name | 3-acetoxy-4-(trimethylammonio)butanoate |
pubchem_iupac_systematic_name | 3-acetyloxy-4-(trimethylazaniumyl)butanoate |
pubchem_iupac_traditional_name | 3-acetoxy-4-(trimethylammonio)butyrate |
pubchem_nist_inchi | InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 203.115758 |
pubchem_molecular_formula | C9H17NO4 |
pubchem_molecular_weight | 203.23558 |
pubchem_openeye_can_smiles | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
pubchem_openeye_iso_smiles | CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
pubchem_cactvs_tpsa | 66.4 |
pubchem_monoisotopic_weight | 203.115758 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 14 |
pubchem_atom_def_stereo_count | 0 |
pubchem_atom_udef_stereo_count | 1 |
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 | 1 |
pubchem_bondannotations | 7 6 3 |