58516647 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 26 27 28 29 30 31 32 33 19 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 -1 13 -1 14 -1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 11 13 14 11 12 33 12 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 27 28 29 30 31 32 7 7 7 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 26 27 28 29 30 31 32 33 10.3312 9.4651 2.5369 3.403 6.8671 6.001 7.7331 5.135 8.5991 4.269 9.4651 3.403 11.1972 10.3312 7.2656 6.4685 5.6025 6.3996 7.3346 8.1316 5.5335 4.7365 8.9976 8.2006 3.8705 4.6675 11.7341 10.8872 11.5072 10.3312 10.9512 9.7112 2 -0.06 -1.56 -0.56 0.94 -0.06 -0.56 -0.56 -0.06 -0.06 -0.56 -0.56 -0.06 -0.56 0.94 0.4149 0.4149 -1.035 -1.035 -1.035 -1.035 0.4149 0.4149 0.4149 0.4149 -1.035 -1.035 -0.87 -1.0969 -0.0231 1.56 0.94 0.94 -0.25 -2 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000004000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;carbanide;8-oxooctanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;carbanide;8-oxooctanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;carbanide;8-oxooctanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;carbanide;8-oxooctanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;carbanide;8-oxidanylideneoctanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;carbanide;8-ketocaprylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H13O3.2CH3.K/c9-7-5-3-1-2-4-6-8(10)11;;;/h1-6H2,(H,10,11);2*1H3;/q3*-1;+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KLZYCLSHYBBIGE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09712595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H19KO3-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH3-].[CH3-].C(CCCC(=O)O)CC[C-]=O.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH3-].[CH3-].C(CCCC(=O)O)CC[C-]=O.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09712595 14 0 0 0 0 0 0 0 4 -1