69228480 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 36 37 8 8 8 8 8 8 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 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 7 28 14 17 8 18 35 19 37 19 8 10 11 9 12 13 20 21 22 23 24 25 15 26 16 27 15 16 29 30 18 31 32 33 34 36 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 36 37 7.7331 6.001 5.135 4.269 1.732 0 6.8671 6.001 6.001 6.3671 7.3671 5.135 6.8671 6.001 5.135 6.8671 5.135 5.135 0.866 6.904 6.0571 5.8301 6.8301 7.6771 7.904 4.5981 7.404 7.7331 4.5981 7.404 4.923 4.5244 5.3471 5.7456 4.269 0.866 2.269 7.62 2.62 7.12 0.62 4.8215 4.8215 7.12 6.62 5.62 7.986 6.254 5.12 5.12 3.62 4.12 4.12 2.12 1.12 4.3215 8.296 8.523 7.676 5.944 5.717 6.564 5.43 5.43 8.24 3.81 3.81 2.7026 2.0123 0.5374 1.2277 0 3.7015 4.5115 8 8 8 8 8 8 9 9 12 13 14 14 12 13 15 16 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 239 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09803320E800006008802A05288020208002420000888014608C80D363284351A827920A4C0110BA98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2-hydroxyethyloxy)phenyl]-2-methyl-2-oxidanyl-propan-1-one;methanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16O4.CH2O2/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;2-1-3/h3-6,13,15H,7-8H2,1-2H3;1H,(H,2,3) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HMMCZRYVNLBAKP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.11033829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O.C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O.C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.11033829 19 0 0 0 0 0 0 0 2 -1