72 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 7 15 9 16 11 17 11 6 8 11 7 12 9 10 13 10 14 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.5369 4.269 5.135 3.403 4.269 3.403 3.403 5.135 4.269 5.135 4.269 2.866 5.672 5.672 2 4.8059 5.135 -1.405 -2.405 2.095 2.095 0.595 0.095 -0.905 0.095 -1.405 -0.905 1.595 0.405 0.405 -1.215 -1.095 -2.715 2.715 8 8 8 8 8 8 5 5 6 7 8 9 6 8 7 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 157 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180603800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800300E80000200880220D208000200002420000888010688C809263282151280710124C011099987CAEC34CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-dihydroxybenzoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,4-bis(oxidanyl)benzoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 protocatechuic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YQUVCSBJEUQKSH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.026609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H6O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.12014 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C(=O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C=C1C(=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 2011.09.13 154.026609 11 0 0 0 0 0 0 0 1 12