43518582 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 17 9 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 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 18 18 17 19 5 6 8 11 20 9 10 12 26 27 9 13 10 12 15 16 14 14 21 22 17 23 18 24 19 19 25 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 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 3.732 2 7.86 5.4641 7.2764 7.2764 5.4641 5.4641 6.3301 6.3301 4.5981 5.4641 4.5981 4.5981 4.5981 3.732 3.732 2.866 2.866 6.001 4.0611 4.0611 5.135 3.732 2.3291 4.9272 6.001 3.655 2.655 -1.345 0.655 -0.5403 -2.1497 -3.345 -0.345 -0.845 -1.845 1.155 -2.345 -0.845 -1.845 2.155 0.655 2.655 1.155 2.155 0.965 -0.535 -2.155 2.465 0.035 0.845 -3.655 -3.655 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 8 8 9 10 11 11 12 13 15 16 17 18 5 6 9 10 9 13 10 12 15 16 14 14 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 324 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A10004000000000000000000000000016000000030600000000000005801F400001D0214000000080A81162830C0B2D00000A1012462420082000421170028982020769A0860E2C1D3D1942408609080C8C807100000000000800006000020000100000C000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3-chloro-4-fluoro-phenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3-chloro-4-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-(3-chloro-4-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(3-chloro-4-fluorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3-chloranyl-4-fluoranyl-phenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7-aminobenzofurazan-4-yl)-(3-chloro-4-fluoro-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H8ClFN4O/c13-7-5-6(1-2-8(7)14)16-10-4-3-9(15)11-12(10)18-19-17-11/h1-5,16H,15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KVNADAFHQFMFGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.0370667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H8ClFN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1NC2=CC=C(C3=NON=C23)N)Cl)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1NC2=CC=C(C3=NON=C23)N)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.0370667 19 0 0 0 0 0 0 0 1 -1