66562915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 10 10 8 10 9 21 9 7 16 17 7 8 11 12 9 13 14 15 18 19 20 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 9 13 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 6.538 1.403 4.001 3.135 1.403 2.269 2.269 1.403 3.135 0.5369 2.481 2.8796 2.269 1.1909 0.7924 0.866 1.403 0.2269 0 0.8469 4.538 2.2685 1.0369 3.5369 5.0369 4.0369 2.5369 3.5369 2.0369 4.0369 0.5369 1.9543 2.6446 4.1569 2.6196 1.9293 3.7269 4.6569 1.0739 0.2269 0 3.8469 3 7 5 3 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 97 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000010000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200102000000040000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 gallium;2-amino-4-methylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 gallium;2-amino-4-(methylthio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 gallium;2-amino-4-methylsulfanylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 gallium;2-amino-4-methylsulfanylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 gallium;2-azanyl-4-methylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 gallium;2-amino-4-(methylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H11NO2S.Ga/c1-9-3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8);/q;+3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FPJQUROVIONNLN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.97662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H11GaNO2S+3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.94 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CSCCC(C(=O)O)N.[Ga+3] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CSCCC(C(=O)O)N.[Ga+3] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 217.97662 10 1 0 1 0 0 0 0 2 -1