64470937 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 8 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 7 10 6 24 9 28 9 16 7 8 9 18 19 20 21 22 11 13 12 23 14 16 15 25 15 26 27 17 29 30 31 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 6 2 7 8 9 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 4.5981 4.232 2.866 2 5.4641 3.732 4.5981 3.232 2.866 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 6.3301 7.1962 4.8101 5.2087 3.769 2.922 2.6951 4.9272 4.852 6.3301 7.7331 7.7331 2.3291 7.5062 7.7331 6.8862 -0.095 -2.461 -3.095 -1.595 3.405 -1.595 -1.095 -0.729 -2.095 0.405 1.405 1.905 -0.095 1.405 0.405 2.905 3.405 -1.6776 -0.9873 -0.419 -0.192 -1.039 1.715 -2.461 -0.715 1.715 0.095 -3.405 2.8681 3.715 3.9419 3 8 8 8 8 8 8 6 10 10 11 12 13 14 2 11 13 12 14 15 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 301 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D263684351A827920A5E0110BA9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-ethanoylphenoxy)-2-methyl-2-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O5/c1-8(13)9-4-3-5-10(6-9)17-7-12(2,16)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PMIBYGAQHORAKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.7 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(=O)C1=CC(=CC=C1)OCC(C)(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1=CC(=CC=C1)OCC(C)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 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