445858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 13 6 13 9 23 14 24 14 7 8 11 7 9 15 10 16 10 17 12 18 14 19 20 21 22 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 5 18 12 19 14 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 2.866 4.5981 6.3301 4.5981 4.5981 3.732 3.732 5.4641 4.5981 5.4641 4.5981 5.4641 2 5.4641 3.1951 6.001 6.001 4.0611 6.001 2.31 1.4631 1.69 5.135 6.3301 -2.155 -3.155 2.845 2.845 -0.155 -1.655 -0.655 -0.655 -2.155 -1.655 0.845 1.345 -1.655 2.345 -0.345 -0.345 -1.965 1.155 1.035 -1.1181 -1.345 -2.1919 -3.465 3.465 8 8 8 8 8 8 5 5 6 6 8 9 7 8 7 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 224 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002020000888000688C80D262286311A80702324C0110BB98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(4-hydroxy-3-methoxy-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-methoxyphenyl)-2-propenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(3-methoxy-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-methoxy-phenyl)acrylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KSEBMYQBYZTDHS-HWKANZROSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.057909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.184 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)C=CC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)/C=C/C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 194.057909 14 0 0 0 1 1 0 0 1 5