60791238 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 16 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 13 13 14 15 15 16 16 17 17 18 11 14 19 19 19 12 25 12 11 13 9 10 11 20 10 12 21 22 23 14 15 16 17 24 18 26 18 19 27 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 8 9 10 11 20 3 1 9 8 10 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 6.4103 2 2.366 3.366 10.36 8.86 6.4103 7.9939 8.86 8.86 6.9939 9.36 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2.866 7.8335 9.4588 8.6479 9.4705 4.5981 10.67 4.5981 3.1951 -1.4208 0.884 -0.4821 1.25 0.75 1.616 0.1887 -0.616 -0.116 -1.116 -0.616 0.75 -0.116 -1.116 0.384 -1.616 -0.116 -1.116 0.384 -0.0172 -0.2765 -1.6986 -1.2237 1.004 1.2869 -2.236 -1.426 8 8 8 8 3 3 8 8 8 8 8 8 1 1 7 7 8 9 13 13 14 15 16 17 11 14 11 13 11 12 14 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072318040000000000000000000180000016000000030000000000000005801F000001F04000800000D0881DE1030C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C807BC91020E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H8F3NO2S/c13-12(14,15)5-1-2-9-8(3-5)16-10(19-9)6-4-7(6)11(17)18/h1-3,6-7H,4H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NEOOOOJKFPOKIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.02278416 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H8F3NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C1C(=O)O)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C1C(=O)O)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F 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 2021.05.07 287.02278416 19 2 0 2 0 0 0 0 1 -1