9839057 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 28 29 35 8 8 7 6 6 6 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 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 13 13 13 14 14 15 15 16 17 12 9 17 11 16 7 26 27 6 8 9 7 18 19 13 20 11 14 10 12 15 12 21 22 23 16 24 17 25 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 7 4 6 13 20 3 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 28 29 4.3958 2.5836 6.2081 5.2619 4.3958 4.3958 5.2619 5.2619 3.5298 3.5298 5.2619 4.3958 6.1279 6.2081 2.5836 6.7917 2 4.1838 3.7853 4.7249 5.8179 6.6648 6.4379 6.4007 2.391 5.7988 4.7249 7.4117 1.38 -2.905 -0.1003 -1.7097 2.595 0.095 1.095 1.595 -0.405 -0.405 -1.405 -1.405 -1.905 1.095 -0.1003 -1.7097 -0.905 -0.905 1.6776 0.9873 1.905 0.5581 0.785 1.6319 0.4891 -2.299 2.905 2.905 -0.905 -0.905 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 2 2 3 3 5 5 7 8 8 9 10 10 11 14 15 9 17 11 16 8 9 4 11 14 10 12 15 12 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C072300000100000000000000000000000012240000030000000000000004801FE00001E0050000001AC2CE198063206C04004408802A85280000208002420040888810608E82C263284B41B823920A4D01108AB97FFFFFDFEC3000310801884008600062100310800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromofuro[2,3-f]benzofuran-8-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromo-8-furo[2,3-f]benzofuranyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-bromanylfuro[2,3-f][1]benzofuran-8-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-bromofuro[2,3-f]benzofuran-8-yl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GIKPTWKWYXCBEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.00514 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12BrNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.00514 17 1 0 1 0 0 0 0 1 -1