972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 11 17 10 12 18 11 12 13 19 13 9 10 11 14 12 15 16 13 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 8 9 10 11 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.5369 5.135 3.403 3.403 2.5369 6.8671 6.001 4.269 4.269 5.135 3.403 3.403 6.001 4.269 4.481 4.8796 2 2.866 7.404 0.655 2.155 -1.845 2.155 -0.345 1.155 -0.345 0.655 -0.345 1.155 1.155 -0.845 0.655 1.275 -0.9276 -0.2373 0.965 -2.155 0.845 3 8 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 266 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180603800000000000000000000000000000000000000000000000000000000000000001A00000800000D04808000000800000200080080900802000000000000000001400000000016080000004000042000000000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-oxopropane-1,2,3-tricarboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-oxopropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-oxopropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-oxidanylidenepropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-ketopropane-1,2,3-tricarboxylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UFSCUAXLTRFIDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 190.011353 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H6O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 190.10764 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(=O)C(=O)O)C(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(=O)C(=O)O)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 129 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 190.011353 13 1 0 1 0 0 0 0 1 3