62637771 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 8 11 13 31 13 6 7 9 8 12 10 13 18 8 19 20 21 22 23 24 25 26 12 14 15 16 27 17 28 17 29 30 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 10 13 18 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 4.6783 9.2619 7.7619 6.7619 4.6783 7.7619 6.2619 5.2619 6.2619 8.2619 3.732 3.732 8.2619 2.866 2.866 2 2 7.4519 6.8445 6.1542 5.7249 5.9519 6.7988 8.7988 8.5719 7.7249 2.866 2.866 1.4631 1.4631 9.5719 1.6038 -0.933 -1.799 -0.067 -0.0057 -0.067 0.799 0.799 -0.933 0.799 1.299 0.299 -0.933 1.799 -0.201 1.299 0.299 0.4699 1.0111 1.4096 -0.623 -1.47 -1.243 0.489 1.336 1.109 2.419 -0.821 1.609 -0.011 -1.47 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 11 11 12 14 15 16 8 11 8 12 10 12 14 15 16 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073300040000000000000000000000000016000000030000000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A3848983DB864980A60A2E091B1946008608000F8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14N2O2S/c1-8(12(15)16)14(2)7-11-13-9-5-3-4-6-10(9)17-11/h3-6,8H,7H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KTUXGHRUIWQORF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)N(C)CC1=NC2=CC=CC=C2S1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)N(C)CC1=NC2=CC=CC=C2S1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.07759887 17 1 0 1 0 0 0 0 1 -1