14505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 3 8 5 4 5 6 9 7 8 10 11 12 13 14 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.809 5.3122 3.618 3.309 4.5691 2.309 4.777 2 3.6734 1.9446 4.1706 4.9059 5.3834 1.4103 -0.4197 0.5282 0.1681 1.1191 -0.141 1.1191 -1.1191 0.1681 1.6207 1.6207 -1.248 -1.7256 -0.9902 -0.0235 8 8 8 8 8 1 1 3 4 6 3 8 4 6 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000000000000000000000000000000120000000000000000000000000018000001A00000000000804A090023204800004408800A85280020208002420000888014608C80C263284351E821920A4C01108A987884E002000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-furyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-furanyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(furan-2-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(furan-2-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(furan-2-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-furyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IEMMBWWQXVXBEU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 110.036779430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 110.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=CO1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=CO1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 110.036779430 8 0 0 0 0 0 0 0 1 -1