68448658 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 8 8 8 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 2 2 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 6 10 28 12 29 5 6 18 19 8 9 7 13 14 10 20 11 21 12 12 22 15 23 16 24 17 25 17 26 27 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 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 26 27 28 29 5.135 4.269 2.5369 6.001 5.135 6.001 6.8671 5.135 4.269 4.269 3.403 3.403 6.8671 7.7331 7.7331 8.5991 8.5991 6.6116 6.2131 5.672 4.269 2.866 6.3301 7.7331 7.7331 9.136 9.136 4.8059 2 -1.655 2.845 1.845 -0.155 0.345 -1.155 -1.655 1.345 -0.155 1.845 0.345 1.345 -2.655 -1.155 -3.155 -1.655 -2.655 -0.2627 0.4276 1.655 -0.775 0.035 -2.965 -0.535 -3.775 -1.345 -2.965 3.155 1.535 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 10 11 13 14 15 16 8 9 13 14 10 11 12 12 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003006800002008802A05200000200002420000888010688C809263282151280710124C01109998788CCF0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-1-phenyl-ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-1-phenylethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-1-phenylethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-1-phenylethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,4-bis(oxidanyl)phenyl]-1-phenyl-ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3,4-dihydroxyphenyl)-1-phenyl-ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12O3/c15-12-7-6-10(9-14(12)17)8-13(16)11-4-2-1-3-5-11/h1-7,9,15,17H,8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VFSULFKZKQRVLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.078644241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H12O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=O)CC2=CC(=C(C=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C(=O)CC2=CC(=C(C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.078644241 17 0 0 0 0 0 0 0 1 -1