22118539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 8 8 8 8 7 6 6 6 6 1 1 1 1 2 -1 4 -1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 7 13 14 8 9 11 10 12 1 1 2 1 2 1 1 1 1 1 1 1 1 7 6 8 9 11 3 1 8 1 7 10 12 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.732 5.4641 3.732 2 2.866 5.4641 4.5981 3.732 4.5981 2.866 5.135 4.269 6.001 5.4641 -1.5 1.5 1.5 -0.5 1 -0.5 -0 -0.5 1 -0 0.31 -0.81 -0.19 -1.12 3 3 7 8 6 1 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623900000000000000000000000000000000000000000000000000000000000000001F00100000000828C180040008004000000800009008000000000000000000818000000200180000000000000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-fluoro-butanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-fluorobutanedioate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-fluorobutanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-fluorobutanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-fluoranyl-butanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-fluoro-succinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H6FNO4/c5-1(3(7)8)2(6)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WKTWOKOOUAZXQP-UHFFFAOYSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 149.01243577 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H4FNO4-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 149.08 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)[O-])F)(C(=O)[O-])N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)[O-])F)(C(=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 149.01243577 10 2 0 2 0 0 0 0 1 -1