689043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 8 19 9 20 13 21 13 6 7 11 8 14 10 15 9 10 16 12 17 13 18 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 1 11 5 17 12 18 13 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 2.5369 4.269 6.001 4.269 4.269 3.403 5.135 3.403 4.269 5.135 4.269 5.135 5.135 2.866 5.672 5.672 3.732 5.672 2 4.8059 6.001 -2.155 -3.155 2.845 2.845 -0.155 -0.655 -0.655 -1.655 -2.155 -1.655 0.845 1.345 2.345 -0.345 -0.345 -1.965 1.155 1.035 -1.845 -3.465 3.465 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 10 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 212 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E80000200880220D208000200002020000888000688C809262282111280700124C01109998780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-(3,4-dihydroxyphenyl)acrylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QAIPRVGONGVQAS-DUXPYHPUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.042259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H8O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.15742 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C=CC(=O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1/C=C/C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 77.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.042259 13 0 0 0 1 1 0 0 1 16