43840729 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 8 8 8 8 7 7 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 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 14 16 13 6 6 11 12 13 19 8 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 14 15 17 36 17 18 37 19 20 21 22 38 23 39 23 40 41 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 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 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 34 35 36 37 38 39 40 41 4.7861 6.6227 5.5714 5.3903 5.7567 4.9836 5.2567 6.2567 4.6332 6.8802 4.8557 6.6577 5.7567 4.8907 3.9771 3.808 3.308 3.4013 3.989 2.4067 3.5823 2 2.5878 5.3947 4.6981 6.8153 6.1187 4.2466 4.0746 7.4388 7.2668 4.2357 4.7178 6.7956 7.2777 3.8482 2.6914 2.0423 3.9467 1.3834 2.3356 -0.8683 0.1262 -3.5033 -1.7807 1.6262 -2.6942 3.8169 3.8169 3.035 3.035 2.0601 2.0601 0.6262 0.1262 0.533 -1.0762 -0.2102 -1.9898 -2.7988 -2.0943 -3.7123 -3.0078 -3.8169 4.4213 4.0859 4.0859 4.4213 3.5198 2.766 2.766 3.5198 2.0601 1.4556 1.4556 2.0601 1.1394 -0.1454 -1.5927 -4.2139 -3.0726 -4.3833 8 8 8 8 8 8 8 8 8 8 8 1 1 14 15 16 18 18 19 20 21 22 14 16 15 17 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 429 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000012000000030000000058000000001C000001E00040000000C0CC1980430C4831044408902A5525302820800242200288801CE6CCA0E263A84B5BF8739A8E6C61198E9C798DFF2EE00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azepan-1-yl-[5-(2-nitrophenyl)-2-furyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-azepanyl-[5-(2-nitrophenyl)-2-furanyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azepan-1-yl-[5-(2-nitrophenyl)-2-furyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2O4/c20-17(18-11-5-1-2-6-12-18)16-10-9-15(23-16)13-7-3-4-8-14(13)19(21)22/h3-4,7-10H,1-2,5-6,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YPRCBKMGZAPJKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCN(CC1)C(=O)C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCN(CC1)C(=O)C2=CC=C(O2)C3=CC=CC=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 2021.05.07 314.12665706 23 0 0 0 0 0 0 0 1 -1