MolDB6 demo: details for selected entry

2-chloroacetaldehyde (33)
hit structure

FormulaC2H3ClO
MW78.5
InChIKeyQSKPIOLLBIHNAC-UHFFFAOYSA-N
pubchem_compound_cid33
pubchem_compound_canonicalized1
pubchem_cactvs_complexity20
pubchem_cactvs_hbond_acceptor1
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond1
pubchem_cactvs_subskeysAAADcQBAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIAAAAAAAOggEIAAAAAAAAIAAgQgAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name2-chloroacetaldehyde
pubchem_iupac_cas_name2-chloroacetaldehyde
pubchem_iupac_systematic_name2-chloranylethanal
pubchem_iupac_traditional_name2-chloroacetaldehyde
pubchem_iupac_inchiInChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2
pubchem_iupac_inchikeyQSKPIOLLBIHNAC-UHFFFAOYSA-N
pubchem_xlogp3_aa0.3
pubchem_exact_mass77.987242
pubchem_molecular_formulaC2H3ClO
pubchem_molecular_weight78.49762
pubchem_openeye_can_smilesC(C=O)Cl
pubchem_openeye_iso_smilesC(C=O)Cl
pubchem_cactvs_tpsa17.1
pubchem_monoisotopic_weight77.987242
pubchem_total_charge0
pubchem_heavy_atom_count4
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
pubchem_coordinate_type1
pubchem_xlogp30