16547 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 9 10 11 12 13 14 14 14 15 15 15 8 23 9 24 10 25 12 13 8 10 12 8 9 13 11 11 16 14 15 17 18 19 20 21 22 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 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 2.866 4.5981 6.3301 3.732 2 4.5981 3.732 3.732 4.5981 5.4641 5.4641 4.5981 2.866 5.4641 2.866 6.001 5.7741 6.001 5.1541 2.246 2.866 3.486 2.866 5.135 6.8671 0.905 -2.095 0.905 2.405 -0.595 0.905 -0.595 0.405 -1.095 0.405 -0.595 1.905 -1.095 2.405 -2.095 -0.905 1.8681 2.715 2.9419 -2.095 -2.715 -2.095 1.525 -2.405 0.595 8 8 8 8 8 8 6 6 7 7 9 10 8 10 8 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C048098003206800002008802A05200000200002420000088010608C808273682141280714025E01508990788EEE4EE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-acetyl-2,4,6-trihydroxy-phenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-ethanoyl-2,4,6-tris(oxidanyl)phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-acetyl-2,4,6-trihydroxy-phenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PIFFQYJYNWXNGE-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 2021.10.14 210.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.05282342 15 0 0 0 0 0 0 0 1 -1