68144088 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 17 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 1 1 1 3 -1 7 1 1 2 2 3 4 5 5 5 6 6 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 25 23 7 43 7 7 9 17 18 18 25 9 10 11 12 26 27 13 14 15 16 28 29 30 19 31 20 32 21 33 22 34 25 35 36 23 37 23 38 24 39 24 40 41 42 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 8 9 10 11 12 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 2.62 3.6319 1.8999 2.7659 4.486 6.0687 2.7659 2.62 3.62 2.62 2.12 1.62 3.486 1.754 1.12 2.62 4.5906 5.3996 3.486 1.754 0.62 2.12 2.62 1.12 5.5687 3.408 3.4595 1.62 1 1.62 4.023 1.217 0.81 3.24 4.1298 5.5285 4.023 1.217 0 2.43 0.81 5.8209 4.1688 0 10.635 10.635 9.135 4.5 4.8364 10.135 4 4 3 4.866 4 2.5 2.5 4.866 5.732 5.4945 4.0933 1.5 1.5 5.732 6.5981 1 6.5981 5.7024 3.4174 4.5989 4.62 4 3.38 2.81 2.81 4.3291 5.732 5.9094 3.4868 1.19 1.19 5.732 7.135 7.135 6.2688 10.325 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 10 10 11 11 13 14 15 16 17 19 20 21 22 17 18 18 25 12 13 14 15 16 19 20 21 22 25 23 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 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 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 00000371E07B300004000000000000000000000000016000000030600000000000000001D000001C02040800000E02C11A243F90970C5000A1023067650002802D3117A009C800183288886822819B119420002880028888271080C00F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-chlorophenyl)-2-phenyl-propyl]imidazole;nitric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-chlorophenyl)-2-phenylpropyl]imidazole;nitric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-chlorophenyl)-2-phenylpropyl]imidazole;nitric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-chlorophenyl)-2-phenylpropyl]imidazole;nitric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-chlorophenyl)-2-phenyl-propyl]imidazole;nitric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-chlorophenyl)-2-phenyl-propyl]imidazole;nitric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17ClN2.HNO3/c1-18(13-21-12-11-20-14-21,15-5-3-2-4-6-15)16-7-9-17(19)10-8-16;2-1(3)4/h2-12,14H,13H2,1H3;(H,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XMULPEHOCXIQGW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.1036691 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1C=CN=C1)(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[N+](=O)(O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1C=CN=C1)(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[N+](=O)(O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.1036691 25 1 0 1 0 0 0 0 2 -1