11288812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 10 11 11 13 13 14 14 14 15 15 15 12 7 14 9 15 10 13 20 21 7 8 10 11 9 16 12 13 12 17 18 19 22 23 24 25 26 27 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 4.5981 2.866 6.3301 3.732 5.4641 4.5981 3.732 5.4641 5.4641 4.5981 3.732 4.5981 5.4641 2 7.1962 6.001 3.1951 5.6762 6.0747 6.001 4.9272 1.69 1.4631 2.31 7.5062 7.7331 6.8862 -2.905 0.095 -1.905 1.595 2.595 0.095 -0.405 -0.405 -1.405 1.095 -1.405 -1.905 1.595 -0.405 -1.405 -0.095 -1.715 1.0124 1.7027 2.905 2.905 0.1319 -0.715 -0.9419 -1.9419 -1.095 -0.8681 8 8 8 8 8 8 6 6 7 8 9 11 7 8 11 9 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 225 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000001000000000000000000000000000000000300000000000000000010000001E0050000001AC04C198063206804004008802A05200000208002420040088818608E80C263684B41B80316024E01108AB97FAD8B08E03000100800804000600020100100800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-(4-bromo-2,5-dimethoxy-phenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-(4-bromo-2,5-dimethoxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-(4-bromo-2,5-dimethoxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-(4-bromo-2,5-dimethoxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-1-(4-bromanyl-2,5-dimethoxy-phenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-1-(4-bromo-2,5-dimethoxy-phenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12BrNO3/c1-14-9-4-7(11)10(15-2)3-6(9)8(13)5-12/h3-4H,5,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFYJGAIOBIDRPX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.00006 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12BrNO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1C(=O)CN)OC)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1C(=O)CN)OC)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.00006 15 0 0 0 0 0 0 0 1 -1