10706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 8 8 9 10 11 12 12 12 6 18 7 19 9 20 11 6 8 11 7 9 10 13 10 14 12 15 16 17 1 1 1 1 1 1 2 2 1 1 1 2 2 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 4.269 2.5369 2.5369 6.001 5.135 4.269 3.403 5.135 3.403 4.269 6.001 6.8671 5.672 4.269 6.5571 7.404 7.1771 3.732 2 2.5369 1.655 0.655 -1.345 1.655 0.155 0.655 0.155 -0.845 -0.845 -1.345 0.655 0.155 -1.155 -1.965 -0.3819 -0.155 0.6919 1.965 0.345 -1.965 8 8 8 8 8 8 5 5 6 7 8 9 6 8 7 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 180 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 3 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C048098003206800002008802A05200000200002420000888010688C809273682141280714125E0150999878AECB4CE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3,4-trihydroxyphenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3,4-trihydroxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3,4-trihydroxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3,4-trihydroxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3,4-tris(oxidanyl)phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3,4-trihydroxyphenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XIROXSOOOAZHLL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.04225873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C(=C(C=C1)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C(=C(C=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.04225873 12 0 0 0 0 0 0 0 1 -1