107647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 10 9 18 12 19 12 13 20 14 21 13 14 10 11 12 13 15 14 16 17 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 9 2 10 11 12 3 1 10 1 9 13 15 3 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 5.135 4.769 2.5369 3.403 6.8671 2.6556 6.001 4.3614 4.269 5.135 3.769 3.403 6.001 3.5953 5.8711 3.1657 4.3516 4.459 2 7.404 2.548 0.8483 -1.5177 -0.6517 -2.1517 -0.1517 1.5411 -1.6517 1.8419 -0.6517 -0.1517 0.2143 -1.1517 -0.6517 1.1991 0.2733 0.3573 0.4264 -2.0547 -0.9617 -0.4617 2.1517 3 3 9 10 11 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 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 0000037180603900000000000000000000000000000000000000000000000000000000000000001B00000800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-fluoro-2-hydroxy-propane-1,2,3-tricarboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-fluoranyl-2-oxidanyl-propane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-fluoro-2-hydroxy-propane-1,2,3-tricarboxylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DGXLYHAWEBCTRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.017581 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H7FO7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.113983 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)C(C(C(=O)O)F)(C(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)O)C(C(C(=O)O)F)(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 2011.09.13 210.017581 14 2 0 2 0 0 0 0 1 1