70980265 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 8 8 8 8 8 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 7 7 9 9 9 10 10 11 11 12 12 13 14 16 16 16 17 17 17 7 15 12 17 9 28 8 15 8 10 11 8 18 19 15 16 20 13 21 14 22 13 14 23 24 25 26 27 29 30 31 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 3 15 16 20 3 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 3.732 2.866 5.4641 2 5.4641 2.866 3.732 2.866 4.5981 3.732 2 2.866 3.732 2 4.5981 3.732 2 3.9441 4.3426 4.5981 4.269 1.4631 4.269 1.4631 4.042 3.1951 3.422 5.4641 1.69 1.4631 2.31 1.69 -3.81 3.69 0.69 1.69 -0.81 0.69 0.19 3.19 -1.31 -1.31 -2.81 -2.31 -2.31 2.19 3.69 -4.31 0.1074 0.7977 3.81 -1 -1 -2.62 -2.62 4.2269 4 3.1531 4.31 -3.7731 -4.62 -4.8469 8 8 3 8 8 8 8 6 6 9 10 11 12 12 10 11 3 13 14 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 268 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363284351E82312024C0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-methoxyphenyl)-2-oxo-ethyl] 2-hydroxypropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxypropanoic acid [2-(4-methoxyphenyl)-2-oxoethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-methoxyphenyl)-2-oxidanylidene-ethyl] 2-oxidanylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxypropionic acid [2-keto-2-(4-methoxyphenyl)ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-8(13)12(15)17-7-11(14)9-3-5-10(16-2)6-4-9/h3-6,8,13H,7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPSFYMMNZWCANN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)OCC(=O)C1=CC=C(C=C1)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)OCC(=O)C1=CC=C(C=C1)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.08412354 17 1 0 1 0 0 0 0 1 -1