9223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 3 9 3 4 5 6 7 10 9 11 8 12 8 13 14 15 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.6783 3.732 3.732 2.866 4.6783 2.866 2 2 5.2619 2.866 4.8709 2.866 1.4631 1.4631 5.8819 -0.8047 0.5 -0.5 1 0.8047 -1 0.5 -0.5 0 1.62 1.394 -1.62 0.81 -0.81 0 8 8 8 8 8 8 8 8 8 8 1 1 2 2 2 3 4 5 6 7 3 9 3 4 5 6 7 9 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718070200000000000000000000000000000012000000030000000000000004801F000001A00000000000C04A098023006C00004408802A85280000208002420000888010608C80C263284351A823920A4C01108A98788C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzofuran IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzofuran IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzofuran IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzofuran IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzofuran IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzofuran InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IANQTJSKSUMEQM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.041864811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C=CO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.041864811 9 0 0 0 0 0 0 0 1 -1