4788 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 30 31 32 33 34 8 8 8 8 8 6 6 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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 9 13 31 14 32 19 33 20 34 7 8 21 22 9 23 24 11 12 10 13 14 17 25 18 26 15 16 19 27 19 28 20 29 20 30 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 3.403 2.5369 6.001 4.269 8.5991 5.135 5.135 6.001 4.269 4.269 6.8671 6.001 3.403 5.135 3.403 5.135 7.7331 6.8671 4.269 7.7331 4.923 4.5244 5.3471 5.7456 6.8671 5.4641 2.866 5.672 8.27 6.8671 2 6.538 3.732 8.5991 0.595 -0.905 -0.905 -3.905 3.595 1.595 0.595 2.095 0.095 -0.905 1.595 3.095 -1.405 -1.405 -2.405 -2.405 2.095 3.595 -2.905 3.095 2.1776 1.4873 0.0124 0.7027 0.975 3.405 -2.715 -2.715 1.785 4.215 -1.215 -1.215 -4.215 4.215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 13 14 15 16 17 18 11 12 13 14 17 18 15 16 19 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 312 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003006800002008802A05200000200002420000888010608C808273682151280714025E01508990788ECE4CE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-1-[2,4,6-tris(oxidanyl)phenyl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VGEREEWJJVICBM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.08412354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.08412354 20 0 0 0 0 0 0 0 1 -1