70676630 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 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 15 15 16 16 17 17 18 9 13 8 32 13 5 6 7 8 19 20 10 21 11 22 23 24 10 11 25 26 13 14 15 16 27 17 28 18 29 18 30 31 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 30 31 32 3.403 2.5369 5.135 3.403 3.403 2.5369 4.269 2.5369 3.403 2.5369 4.269 4.269 4.269 5.135 3.403 5.135 3.403 4.269 3.615 4.0135 2 4.8059 2.3249 1.9264 2 4.8059 5.672 2.866 5.672 2.866 4.269 2 1.155 -4.345 1.155 -1.845 -2.845 -1.345 -1.345 -3.345 0.155 -0.345 -0.345 2.655 1.655 3.155 3.155 4.155 4.155 4.655 -3.4276 -2.7373 -1.655 -1.655 -2.7624 -3.4527 -0.035 -0.035 2.845 2.845 4.465 4.465 5.275 -4.655 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 9 9 12 12 14 15 16 17 6 7 10 11 10 11 14 15 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802300E80000600880220D208000208002420000888010608C80C363284351A827B20A4C01108A98788C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [4-(2-hydroxyethyl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-hydroxyethyl)phenyl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [4-(2-hydroxyethyl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O3/c16-11-10-12-6-8-14(9-7-12)18-15(17)13-4-2-1-3-5-13/h1-9,16H,10-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFOFPWOLEGBEON-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.094294304 18 0 0 0 0 0 0 0 1 -1