67110014 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 34 35 36 16 8 8 7 6 6 6 6 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 4 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 13 13 13 14 14 15 15 15 16 16 17 17 18 10 11 12 36 12 7 9 10 6 7 19 20 8 12 21 22 23 13 24 25 11 14 15 16 26 27 28 17 29 30 31 32 18 33 18 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 6 5 8 12 21 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 4.6783 7.5673 7.9244 4.6783 5.9674 6.2781 4.9889 5.6103 3.732 5.2619 3.732 7.2566 5.9209 2.866 6.2619 2.866 2 2 5.988 6.5812 5.6714 4.9684 4.3751 5.0633 5.2277 6.5102 6.1135 5.3316 2.866 6.2619 6.8819 6.2619 2.866 1.4631 1.4631 8.1739 -2.6081 2.2653 0.5705 -0.9987 0.1581 1.1086 -0.0482 1.8529 -1.3034 -1.8034 -2.3034 1.3148 2.8034 -0.8034 -1.8034 -2.8034 -1.3034 -2.3034 -0.4616 0.0707 0.9807 0.5715 0.0392 2.1449 1.365 2.6108 3.3927 2.996 -0.1834 -2.4234 -1.8034 -1.1834 -3.4234 -0.9934 -2.6134 2.3932 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 6 9 9 11 14 16 17 10 11 9 10 8 11 14 16 17 18 18 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E072300040000000000000000000000000016000000030000000000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8073400000A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17NO2S/c1-3-11(14(16)17)8-9-15-10(2)18-13-7-5-4-6-12(13)15/h4-7,11H,3,8-9H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JWHSNBOSMDCAHE-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.10582499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18NO2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.10582499 18 1 0 1 0 0 0 0 1 -1