69189856 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 8 8 9 10 10 10 12 12 13 13 14 14 15 7 8 11 26 11 7 9 6 7 11 16 10 17 18 9 12 13 19 20 21 14 22 15 23 15 24 25 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 5 6 7 11 16 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 4.6783 7.7619 6.2619 4.6783 6.2619 6.7619 5.2619 3.732 3.732 7.7619 6.7619 2.866 2.866 2 2 5.9519 6.8695 6.1793 7.7619 8.3819 7.7619 2.866 2.866 1.4631 1.4631 8.0719 1.1708 -0.5 -1.366 -0.4387 0.366 1.232 0.366 0.866 -0.134 1.232 -0.5 1.366 -0.634 0.866 -0.134 0.903 1.8426 1.4441 0.6121 1.232 1.852 1.986 -1.254 1.176 -0.444 -1.0369 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 8 8 9 12 13 14 7 8 7 9 6 9 12 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040000000000000000000000000016000000030000000000000005801F000001E04000800000D0881D60032C9B2081208AC0124F24C0083F0A0610A3848983D3064980820BAE09191846008668000E8C8071000000800000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-yl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H11NO2S/c1-2-7(11(13)14)10-12-8-5-3-4-6-9(8)15-10/h3-7H,2H2,1H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMWPXLZBYRKUIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.05104977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H11NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=NC2=CC=CC=C2S1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=NC2=CC=CC=C2S1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.05104977 15 1 0 1 0 0 0 0 1 -1