70371156 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 9 10 10 11 11 12 12 13 13 14 16 17 17 17 6 16 15 29 16 5 6 7 8 9 10 11 18 12 19 13 20 14 21 14 22 15 23 15 24 25 17 26 27 28 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 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 3.732 5.4641 2.866 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 2.866 2 6.8671 4.0611 6.8671 4.0611 6.8671 4.0611 6.8671 5.4641 2.31 1.4631 1.69 6.001 -1.155 2.845 -2.655 -1.155 -0.155 -1.655 -1.655 0.345 0.345 -2.655 -2.655 1.345 1.345 -3.155 1.845 -1.655 -1.155 -1.345 0.035 0.035 -2.965 -2.965 1.655 1.655 -3.775 -0.6181 -0.845 -1.6919 3.155 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 11 12 13 6 7 8 9 10 11 12 13 14 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 256 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 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C262286311A827A20A4C01108B80780C0F00EA0000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-hydroxyphenyl)phenyl] acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [2-(4-hydroxyphenyl)phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-hydroxyphenyl)phenyl] acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-hydroxyphenyl)phenyl] acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-hydroxyphenyl)phenyl] ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid [2-(4-hydroxyphenyl)phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12O3/c1-10(15)17-14-5-3-2-4-13(14)11-6-8-12(16)9-7-11/h2-9,16H,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VJIGVLJEVMQOLC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 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=CC=C1C2=CC=C(C=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC1=CC=CC=C1C2=CC=C(C=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