71374512 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 13 14 14 14 5 22 11 14 8 23 7 7 8 15 7 9 10 16 17 12 18 13 19 12 13 20 21 24 25 26 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 1 7 8 15 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 4.5981 2.866 4.5981 2 3.732 2.866 2.866 3.732 2 3.732 2.866 2 3.732 2 4.269 3.52 3.1215 1.4631 4.269 1.4631 4.269 5.135 4.5981 1.69 1.4631 2.31 0.94 -3.06 2.94 1.44 1.44 -0.06 0.94 2.44 -0.56 -0.56 -2.06 -1.56 -1.56 -3.56 1.75 3.0226 2.3323 -0.25 -0.25 -1.87 -1.87 1.25 3.56 -3.0231 -3.87 -4.0969 3 8 8 8 8 8 8 5 6 6 9 10 11 11 1 9 10 12 13 12 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 185 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023206800006008802A05200020208002420000888014608C80D363684351A80712024E01109A98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxy-1-(4-methoxyphenyl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxy-1-(4-methoxyphenyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxy-1-(4-methoxyphenyl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxy-1-(4-methoxyphenyl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-methoxyphenyl)-2,3-bis(oxidanyl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxy-1-(4-methoxyphenyl)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)10(13)9(12)6-11/h2-5,9,11-12H,6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSTOVNYOKVIWCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=O)C(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C(=O)C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.07355886 14 1 0 1 0 0 0 0 1 -1