MolDB6 demo: details for selected entry

2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yloxy)-N,N-dimethylethanamine (23200)
hit structure

FormulaC19H23NO
MW281.4
InChIKeyLSIPGCUGAIVNCP-UHFFFAOYSA-N
pubchem_compound_cid24997
pubchem_compound_canonicalized1
pubchem_cactvs_complexity293
pubchem_cactvs_hbond_acceptor2
pubchem_cactvs_hbond_donor0
pubchem_cactvs_rotatable_bond4
pubchem_cactvs_subskeysAAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABgAAAAABQAAAHgAAAAAADBThmAYyAIMABACAAiBCAAACAAAgAAAIiAAICIgKJiKAMRiDMAAkwAEYqAeAwOAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==
pubchem_iupac_openeye_name2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yloxy)-N,N-dimethyl-ethanamine
pubchem_iupac_cas_name2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yloxy)-N,N-dimethylethanamine
pubchem_iupac_systematic_name2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yloxy)-N,N-dimethyl-ethanamine
pubchem_iupac_traditional_name2-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e]cyclohepten-11-yloxy)ethyl-dimethyl-amine
pubchem_iupac_inchiInChI=1S/C19H23NO/c1-20(2)13-14-21-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10,19H,11-14H2,1-2H3
pubchem_iupac_inchikeyLSIPGCUGAIVNCP-UHFFFAOYSA-N
pubchem_xlogp3_aa3.6
pubchem_exact_mass281.177964
pubchem_molecular_formulaC19H23NO
pubchem_molecular_weight281.39202
pubchem_openeye_can_smilesCN(C)CCOC1C2=CC=CC=C2CCC3=CC=CC=C13
pubchem_openeye_iso_smilesCN(C)CCOC1C2=CC=CC=C2CCC3=CC=CC=C13
pubchem_cactvs_tpsa12.5
pubchem_monoisotopic_weight281.177964
pubchem_total_charge0
pubchem_heavy_atom_count21
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_count1
pubchem_coordinate_type1
pubchem_bondannotations10 17 8 11 16 8 12 18 8 13 19 8 16 19 8 17 18 8 4 11 8 4 9 8 5 10 8 5 8 8 8 12 8 9 13 8
pubchem_xlogp30