61280306 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 12 13 13 14 15 15 15 16 17 17 18 18 18 10 16 8 17 11 17 7 15 23 9 10 10 12 13 9 19 20 11 12 16 14 21 14 22 24 18 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 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 4.9716 9.4295 9.4295 3.4013 5.7807 6.7512 4.3958 8.4833 4.8025 5.8852 8.4833 7.6172 6.7512 7.6172 2.9945 4.3025 10.0131 2 4.9974 4.3525 7.6172 6.2143 3.0368 7.6172 3.5961 2.9513 3.6859 10.474 10.474 2.0648 1.3834 1.9352 -1.026 -0.8146 -2.424 1.6012 0.3752 -1.1193 1.4967 -1.1193 0.5831 -0.6193 -2.1193 -0.6193 -2.1193 -2.6193 2.5148 -0.2829 -1.6193 2.6193 1.6467 2.1152 0.0007 -2.4293 1.0996 -3.2393 2.6648 3.1332 -0.3477 -2.034 -1.2046 3.2359 2.6841 2.0027 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 8 9 11 13 10 16 9 10 12 13 11 12 16 14 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 280 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 00000371C073300040000000000000000000000000016240000030000000000000004801C000001E04100000000C0CC5DE07B28F92C81408A4032462440082F8A0612A380888B43EAC981D66A2A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl]ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)-4-thiazolyl]methyl]ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)thiazol-4-yl]methyl-ethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N2O2S/c1-2-14-6-10-7-18-13(15-10)9-3-4-11-12(5-9)17-8-16-11/h3-5,7,14H,2,6,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YPFQPLVQMVUKEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCC1=CSC(=N1)C2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.07759887 18 0 0 0 0 0 0 0 1 -1