68553 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 17 17 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 11 1 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 22 22 24 25 26 26 27 27 28 28 16 23 25 29 12 15 11 44 11 11 13 19 20 20 24 13 14 30 31 32 16 17 18 33 34 21 22 35 25 26 24 36 37 23 38 23 39 40 27 28 41 29 42 29 43 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 12 5 13 14 30 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 6.8671 8.5991 7.7331 4.269 7.7331 1.732 0 0.866 9.4651 8.9651 0.866 8.5991 9.4651 8.5991 7.7331 7.7331 9.4651 6.8671 10.2742 8.6561 7.7331 9.4651 8.5991 9.9651 6.8671 6.001 6.001 5.135 5.135 8.0622 9.6772 10.0757 8.3437 7.9451 10.0021 10.8638 8.0665 7.1962 10.0021 10.3296 6.001 6.001 4.5981 2.269 3 0 7.5 7.5 4.5 4.81 4.81 3.31 5.5 7.0388 4.31 4 4.5 3 5.5 2.5 2.5 6 6.0878 6.0878 1.5 1.5 1 7.0388 7 5.5 7.5 6 7 3.69 3.9174 4.6077 5.3923 6.0826 2.81 5.8962 5.8962 1.19 1.19 7.5404 4.88 8.12 5.69 4.5 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 14 14 16 17 18 18 19 21 22 25 26 27 28 19 20 20 24 13 16 17 21 22 25 26 24 23 23 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B380007000000000000000000000000016000000030600000000000000001D000001E02040800000C16E19A263D90970C5400A1023067650002802D3117A009C800183A888A6E2281BB199730002CC00398A82790C0A00E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCCACAIVAXEFAL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.978717 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15Cl4N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.981667 29 1 0 1 0 0 0 0 2 1