3421797 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 8 8 8 8 7 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 3 -1 7 1 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 25 25 26 18 22 14 7 7 8 9 12 23 26 23 10 13 11 15 11 14 27 16 17 28 29 30 18 31 32 33 19 36 20 37 34 35 21 38 21 39 40 23 24 25 41 26 42 43 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 9.1643 7.4323 11.7624 10.0303 4.9836 11.7624 10.8964 5.6527 5.4836 6.5662 6.4617 3.989 5.4448 7.4323 5.0768 3.5823 3.4013 8.2983 2.5878 2.4067 2 10.0303 10.8964 10.0303 10.8964 11.7624 6.9225 4.8383 5.3159 6.0512 5.6432 4.8246 4.5104 8.6968 7.8998 3.9467 3.6534 2.3356 2.0423 1.3834 9.4934 10.8964 12.2993 -0.558 -1.558 -2.058 -2.058 0.2784 -0.058 -1.558 -0.4647 1.1444 -0.058 0.9365 0.1739 -1.4429 -0.558 2.058 -0.7397 0.9829 -0.058 -0.8442 0.8784 -0.0352 -0.058 -0.558 0.942 1.442 0.942 1.3514 -1.314 -2.0493 -1.5718 2.3102 2.6244 1.8058 0.417 0.417 -1.2412 1.5493 -1.4106 1.38 -0.1 1.252 2.062 1.252 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 10 12 12 16 17 19 20 22 22 24 25 8 9 23 26 10 11 11 16 17 19 20 21 21 23 24 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003C400000000000000001F000001E00040000000C0CE19E063FF6931C5400A903B677670682882935622028D8217F6CDA8E26FAC4B59F8739A8E4C053D8E9E7BC50030E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-[(2-nitro-3-pyridyl)oxy]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-nitropyridin-3-yl)oxyethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-nitropyridin-3-yl)oxyethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-(2-nitropyridin-3-yl)oxy-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-[(2-nitro-3-pyridyl)oxy]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N3O4/c1-13-11-16(14(2)21(13)15-7-4-3-5-8-15)17(23)12-26-18-9-6-10-20-19(18)22(24)25/h3-11H,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YEFHAJCOBMNTSF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.12190603 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC3=C(N=CC=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC3=C(N=CC=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.12190603 26 0 0 0 0 0 0 0 1 -1