2843709 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 17 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 4 -1 9 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 15 15 15 16 16 17 17 18 18 19 20 20 19 21 13 9 9 10 11 12 11 14 13 16 28 14 13 22 23 15 14 24 25 26 27 17 18 19 29 20 30 21 21 31 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 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 2 3.732 5.4641 7.948 6.3657 5.4641 7.0468 3.732 6.9535 4.5981 6.3776 5.5686 4.5981 6.5468 6.5856 3.732 2.866 4.5981 2.866 4.5981 3.732 4.386 3.9875 5.1079 5.9791 6.7145 7.192 3.1951 2.3291 5.135 5.135 -3.4625 -4.4625 -0.4625 3.758 4.4625 1.5375 1.8739 -0.4625 3.6535 1.0375 1.1308 2.532 0.0375 2.7399 0.1526 -1.4625 -1.9625 -1.9625 -2.9625 -2.9625 -3.4625 1.6201 0.9298 2.9469 0.0237 -0.4538 0.2815 -0.1525 -1.6525 -1.6525 -3.2725 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 16 16 17 18 19 20 11 12 11 14 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2010.08.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 409 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B10004000000000000000000000000016000000030000000000000000001C000001F0214000000080AC1932C3FF097DC5000A9003777770082802D3117A029C80098768A886822C19BB1942008689482C8C8271000000000000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluoro-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitro-1-imidazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloranyl-4-fluoranyl-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluoro-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10ClFN4O3/c1-7-15-11(18(20)21)5-17(7)6-12(19)16-8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H,16,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LWGFWMBNDIRCBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.0425460 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H10ClFN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CN1CC(=O)NC2=CC(=C(C=C2)F)Cl)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CN1CC(=O)NC2=CC(=C(C=C2)F)Cl)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.0425460 21 0 0 0 0 0 0 0 1 -1