311 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 8 8 8 6 6 6 6 6 6 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 8 18 11 19 11 12 20 13 21 12 13 9 10 11 12 14 15 13 16 17 1 1 1 1 2 1 1 1 1 2 2 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 4.769 6.001 5.135 2.5369 2.269 4.269 2.269 4.269 3.403 3.769 5.135 3.403 2.769 3.1909 2.7924 4.3516 3.6613 4.459 6.538 2 2.579 -1.0005 -0.1345 1.3655 -2.1345 1.5976 -2.1345 -0.1345 -0.1345 -0.6345 0.7315 0.3655 -1.6345 0.7315 -0.0519 -0.7422 0.9436 1.3421 -1.5374 0.1755 -1.8245 2.1345 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 227 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 4 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 citric acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 citric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H8O7/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) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KRKNYBCHXYNGOX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 192.027003 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H8O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 192.12352 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 132 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 192.027003 13 0 0 0 0 0 0 0 1 1