637775 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 10 11 12 12 13 13 14 14 14 15 15 15 7 14 8 15 9 21 16 28 16 10 11 12 9 10 9 11 17 18 13 19 16 20 22 23 24 25 26 27 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 12 6 19 13 20 16 2 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 2.866 6.3301 4.5981 6.3301 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 5.4641 2 7.1962 5.4641 3.1951 6.001 4.0611 6.001 4.0611 2.31 1.4631 1.69 7.5062 7.7331 6.8862 6.3301 -2.155 -2.155 -3.155 2.845 2.845 -0.155 -1.655 -1.655 -2.155 -0.655 -0.655 0.845 1.345 -1.655 -1.655 2.345 -0.345 -0.345 1.155 1.035 -3.465 -1.1181 -1.345 -2.1919 -2.1919 -1.345 -1.1181 3.465 8 8 8 8 8 8 6 6 7 7 8 8 10 11 9 10 9 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002020000888000688C80D272286311A80702325C0150BB98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PCMORTLOPMLEFB-ONEGZZNKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.068473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H12O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.20998 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=CC(=C1O)OC)C=CC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 76 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 224.068473 16 0 0 0 1 1 0 0 1 3