70556662 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 38 39 40 41 42 8 8 8 8 8 8 6 6 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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 24 24 10 21 11 33 14 35 13 23 42 23 9 11 13 9 10 14 25 12 12 26 15 27 28 16 17 18 29 19 30 20 31 20 32 34 36 37 38 23 24 39 40 41 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 38 39 40 41 42 7.9409 6.2089 9.673 7.0749 0.5369 1.403 7.9409 8.807 8.807 7.9409 7.0749 7.0749 7.9409 9.673 8.807 9.673 8.807 10.539 9.673 10.539 7.0749 2.269 1.403 3.135 9.3439 6.538 10.2836 9.885 9.673 8.27 11.0759 9.673 5.672 11.0759 10.2099 6.7649 6.538 7.3849 2.269 3.135 3.672 0 1.0369 4.0369 1.0369 5.5369 4.2685 2.7685 4.0369 2.5369 3.5369 2.0369 3.5369 2.5369 5.0369 2.0369 5.5369 5.0369 6.5369 5.5369 7.0369 6.5369 0.5369 4.2685 3.7685 3.7685 3.8469 2.2269 1.9293 2.6196 4.4169 6.8469 5.2269 7.6569 3.7269 6.8469 0.7269 1.0739 0.2269 0 4.8885 3.1485 4.0785 3.9585 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 11 15 15 16 17 18 19 9 11 9 10 12 12 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80C373686351A80716025E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxy-phenyl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone;2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone;prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone;prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-(hydroxymethyl)-4-methoxy-2-oxidanyl-phenyl]-phenyl-methanone;prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid;(2-hydroxy-4-methoxy-5-methylol-phenyl)-phenyl-methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14O4.C3H4O2/c1-19-14-8-13(17)12(7-11(14)9-16)15(18)10-5-3-2-4-6-10;1-2-3(4)5/h2-8,16-17H,9H2,1H3;2H,1H2,(H,4,5) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XLPITIKTEGBIHE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.11033829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O.C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O.C=CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.11033829 24 0 0 0 0 0 0 0 2 -1