61281867 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 16 8 8 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 14 14 15 16 17 17 18 19 19 11 12 14 19 16 19 6 9 25 10 12 7 8 20 8 21 22 23 24 10 26 27 11 28 13 15 17 15 16 29 18 18 30 31 32 33 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 33 4.7861 9.244 9.244 3.2158 5.5952 2.809 2.9136 2 4.2103 4.617 4.117 5.6997 6.5657 8.2978 7.4317 8.2978 6.5657 7.4317 9.8276 3.4214 3.532 2.7636 1.6533 1.554 2.8513 4.8119 4.167 3.5004 7.4317 6.0288 7.4317 10.2885 10.2885 -1.471 -1.2596 -2.869 1.1562 -0.0698 2.0698 3.0643 2.6576 1.0517 0.1381 -0.7279 -1.0643 -1.5643 -1.5643 -1.0643 -2.5643 -2.5643 -3.0643 -2.0643 2.1668 3.1075 3.6659 3.1716 2.2269 0.6546 1.2017 1.6702 -0.7927 -0.4443 -2.8743 -3.6843 -2.479 -1.6496 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 13 13 14 14 16 17 11 12 10 12 11 15 17 15 16 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 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 00000371C073300040000000000000000000180000016240000030000000000000004801C000001E04100000000C2CC5DE07B08F92C81408A4032462440082F8A0612A380888B43EAC981D66A2A4B11BB4302A64D011AEA807B0D0120E20000100000040004000020000008000000000000000 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]cyclopropanamine 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]cyclopropanamine 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]cyclopropanamine 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]cyclopropanamine 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]cyclopropanamine 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-cyclopropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O2S/c1-4-12-13(18-8-17-12)5-9(1)14-16-11(7-19-14)6-15-10-2-3-10/h1,4-5,7,10,15H,2-3,6,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FLUIUZDBRHYYTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1NCC2=CSC(=N2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1NCC2=CSC(=N2)C3=CC4=C(C=C3)OCO4 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 2021.05.07 274.07759887 19 0 0 0 0 0 0 0 1 -1