780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 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 6 7 8 8 9 10 10 11 7 18 9 19 12 20 12 6 7 8 12 13 14 10 9 15 11 11 16 17 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 2.5369 6.001 5.135 6.001 4.269 4.269 3.403 5.135 5.135 3.403 4.269 5.135 4.0569 3.6584 5.672 2.866 4.269 2 6.001 5.672 -0.095 -2.095 2.405 0.905 -0.095 0.905 -0.595 -0.595 -1.595 -1.595 -2.095 1.405 1.4876 0.7973 -0.285 -1.905 -2.715 -0.405 -2.715 2.715 8 8 8 8 8 8 5 5 7 8 9 10 7 8 10 9 11 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 168 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E80000200880220D2080002000020200008880106088808263282151280700024C011089807CAECB4CE01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dihydroxyphenyl)acetic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dihydroxyphenyl)acetic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dihydroxyphenyl)acetic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[2,5-bis(oxidanyl)phenyl]ethanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2,5-dihydroxyphenyl)acetic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IGMNYECMUMZDDF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.042259 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 168.14672 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1O)CC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1O)CC(=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 2011.09.13 168.042259 12 0 0 0 0 0 0 0 1 20