68749 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 35 8 8 8 8 8 6 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 3 4 5 6 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 21 8 11 7 19 9 20 11 19 7 10 11 12 9 13 16 14 22 15 23 17 24 15 25 26 18 27 18 28 29 21 30 31 32 33 34 35 1 1 1 1 1 1 2 2 1 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 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 30 31 32 33 34 35 6.3301 3.732 8.0622 4.5981 2.866 5.4641 4.5981 6.3301 7.1962 6.3301 5.4641 4.5981 5.4641 6.3301 5.4641 7.1962 5.4641 6.3301 2.866 8.9282 2 6.8671 4.0611 4.9272 6.8671 5.4641 7.7331 4.9272 6.3301 9.2382 9.4651 8.6182 2.31 1.4631 1.69 0.25 -1.25 1.25 0.25 -2.75 -1.25 -1.75 1.25 1.75 -1.75 -0.25 -2.75 1.75 -2.75 -3.25 2.75 2.75 3.25 -1.75 1.75 -1.25 -1.44 -3.06 1.44 -3.06 -3.87 3.06 3.06 3.87 1.2131 2.06 2.2869 -0.7131 -0.94 -1.7869 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 9 10 12 13 14 16 17 7 10 12 9 13 16 14 15 17 15 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 368 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C04809802320E80000400880220D208000208002420000888010688C80D273684351A823B62A5E0110AA98788C8208E00000000000840000000000000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxyphenyl) 2-acetoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetyloxybenzoic acid (2-methoxyphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxyphenyl) 2-acetyloxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxyphenyl) 2-acetyloxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-methoxyphenyl) 2-acetyloxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-acetoxybenzoic acid (2-methoxyphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HSJFYRYGGKLQBT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.08412354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.08412354 21 0 0 0 0 0 0 0 1 -1