6435836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 9 19 12 20 12 13 21 14 22 13 14 23 24 25 10 11 12 13 15 16 14 17 18 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 21 22 23 24 25 2.769 4.001 3.135 0.5369 0.269 2.269 0.269 2.269 2.269 1.403 1.769 3.135 1.403 0.769 1.1909 0.7924 2.3516 1.6613 2.459 4.538 0 0.579 2.8059 1.732 2.269 1.134 2 3.5 0 3.732 0 2 6.889 2 1.5 2.866 2.5 0.5 2.866 2.0826 1.3923 3.0781 3.4766 0.597 2.31 0.31 4.269 7.199 7.199 6.269 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 227 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623800000000000000000000000000000000000000000000000000000000000000001A00100800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 ammonia;citric acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 ammonia;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 azane;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 azane;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 ammonia;citric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H8O7.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 BWKOZPVPARTQIV-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.053552 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H11NO7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.15404 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 133 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 209.053552 14 0 0 0 0 0 0 0 2 1