60336500 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 13 16 14 6 6 7 11 14 25 8 13 26 9 27 28 10 29 30 12 31 32 12 33 34 35 36 15 17 18 37 18 19 20 21 38 22 39 40 23 41 24 42 43 44 45 25 46 25 47 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 5 8 13 26 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 4.1701 4.942 9.2721 10.1382 5.808 9.2721 4.9071 4.6846 5.308 6.308 6.709 6.9315 4.1252 5.808 3.1613 3.2339 6.6741 2.6104 2.9678 7.5401 6.6741 2 8.4061 7.5401 8.4061 4.3219 4.298 4.1259 5.446 4.7494 6.8666 6.1701 6.847 7.329 7.4901 7.3181 2.9434 1.991 3.0173 3.585 7.5401 6.1371 1.844 1.3999 2.156 8.943 7.5401 -0.2839 -0.5953 -3.0953 -1.5953 0.9047 -2.0953 1.3386 2.3135 3.0953 3.0953 1.3386 2.3135 0.7151 -0.0953 0.9811 -0.6353 -0.5953 0.1465 -1.5993 -0.0953 -1.5953 -1.8508 -0.5953 -2.0953 -1.5953 1.5433 2.7982 2.0445 3.6998 3.3643 3.3643 3.6998 0.7341 1.3386 2.0445 2.7982 1.5616 0.1187 -2.2173 -1.6579 0.5247 -1.9053 -1.2508 -2.0068 -2.4509 -0.2853 -2.7153 8 8 3 8 8 8 8 8 8 8 8 8 1 1 7 13 15 16 17 17 20 21 23 24 13 16 13 15 18 18 20 21 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 471 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 0 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 00000371E07B380000000000000000000000000000012000000030000000058000000001C000001E00040000000C2CC1980432C4831044408902A55253008208002422002888018E6CCA0E263284B5BB873928E4C61198E98798D9A39E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-ethyl-2-furyl)azepan-1-yl]-(4-nitrophenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-ethyl-2-furanyl)-1-azepanyl]-(4-nitrophenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-ethylfuran-2-yl)azepan-1-yl]-(4-nitrophenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-ethylfuran-2-yl)azepan-1-yl]-(4-nitrophenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-ethylfuran-2-yl)azepan-1-yl]-(4-nitrophenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(5-ethyl-2-furyl)azepan-1-yl]-(4-nitrophenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O4/c1-2-16-11-12-18(25-16)17-6-4-3-5-13-20(17)19(22)14-7-9-15(10-8-14)21(23)24/h7-12,17H,2-6,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWSQOWLEMWQKBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.15795719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(O1)C2CCCCCN2C(=O)C3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(O1)C2CCCCCN2C(=O)C3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.15795719 25 1 0 1 0 0 0 0 1 -1