68803621 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 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 17 8 16 6 26 16 5 6 7 11 12 9 10 18 9 10 19 20 13 21 14 22 15 23 15 24 25 17 27 28 29 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 26 27 28 29 4.269 2.5369 6.001 4.269 4.269 3.403 5.135 4.269 3.403 5.135 5.135 3.403 5.135 3.403 4.269 5.135 5.135 5.672 2.866 5.672 5.672 2.866 5.672 2.866 4.269 2 4.515 5.135 5.755 -2.25 0.75 -2.25 0.75 1.75 0.25 0.25 -1.25 -0.75 -0.75 2.25 2.25 3.25 3.25 3.75 -2.75 -3.75 0.56 -1.06 -1.06 1.94 1.94 3.56 3.56 4.37 0.44 -3.75 -4.37 -3.75 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 8 11 12 13 14 6 7 11 12 9 10 9 10 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 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 1 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 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0FC0EA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-phenyl-phenyl) acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (3-hydroxy-4-phenylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-phenylphenyl) acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-phenylphenyl) acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-oxidanyl-4-phenyl-phenyl) ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (3-hydroxy-4-phenyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12O3/c1-10(15)17-12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-9,16H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DABCRVKPKCXQAW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 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 CC(=O)OC1=CC(=C(C=C1)C2=CC=CC=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC1=CC(=C(C=C1)C2=CC=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 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