9653891 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 9 8 8 8 7 7 7 7 7 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 12 13 14 14 14 16 16 16 17 18 18 19 19 20 20 21 21 22 15 7 7 10 11 12 11 13 12 9 15 29 17 15 23 24 14 13 25 26 27 28 17 18 19 30 20 31 21 32 22 33 22 34 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 9 -1 8 17 16 30 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 2.866 5.4641 5.0334 3.8744 5.4641 7.0468 4.8255 3.732 3.732 4.5981 6.3776 5.5686 6.5468 6.5856 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 4.386 3.9875 6.799 5.9791 6.7145 7.192 3.1951 2.3291 1.4631 4.269 1.4631 4.269 -5.0709 0.4291 5.0709 3.7837 2.4291 2.7655 4.0928 0.4291 -0.5709 1.9291 2.0224 3.4236 3.6315 1.0442 0.9291 -2.0709 -1.0709 -2.5709 -2.5709 -3.5709 -3.5709 -4.0709 2.5117 1.8214 4.1979 0.9153 0.4378 1.1731 0.7391 -0.7609 -2.2609 -2.2609 -3.8809 -3.8809 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 16 16 18 19 20 21 11 12 11 13 13 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B10000000000000000000000000000016000000030000000000000000001C000001F001C0000000C00C19B0C3FB0977E5000A9023377770012802D3112A03BC800B8309A8868A28019309020002898828888270080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methyleneamino]-2-(2-methyl-5-nitro-imidazol-1-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitro-1-imidazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitro-imidazol-1-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(4-fluorobenzylidene)amino]-2-(2-methyl-5-nitro-imidazol-1-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12FN5O3/c1-9-15-7-13(19(21)22)18(9)8-12(20)17-16-6-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,17,20)/b16-6+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNEFGUCHAQDJGS-OMCISZLKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.09241742 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12FN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(N1CC(=O)NN=CC2=CC=C(C=C2)F)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(N1CC(=O)N/N=C/C2=CC=C(C=C2)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.09241742 22 0 0 0 1 1 0 0 1 -1