46368536 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 7 1 1 2 3 3 4 5 6 6 6 7 8 9 10 10 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 19 21 8 9 7 7 10 15 22 11 12 13 11 14 12 13 16 16 23 17 18 24 19 25 20 26 21 21 27 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 2 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 2 2 9.592 8.0622 6.3301 5.4641 7.1962 9.0084 9.0084 6.3301 7.1962 8.0622 8.0622 6.3301 4.5981 7.1962 3.732 4.5981 2.866 3.732 2.866 5.4641 5.7932 7.1962 3.732 5.135 3.732 0.25 -1.75 -0.75 1.75 1.75 0.25 1.25 0.0547 -1.5547 -0.25 0.25 -0.25 -1.25 -1.25 -0.25 -1.75 0.25 -1.25 -0.25 -1.75 -1.25 0.87 -1.56 -2.37 0.87 -1.56 -2.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 9 10 10 11 12 13 14 15 15 17 18 19 20 8 9 12 13 11 14 12 13 16 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718073B10004000000000000000000000000016000000030600000000000005801F400001D0214000000080A81162830C0B2D04000A1012462430082000421170028982030769A0860E2C1D3D1942408609080C8C807100000000000800006000020000100000C000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluoro-phenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-chloro-4-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-4-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloranyl-4-fluoranyl-phenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-chloro-4-fluoro-phenyl)-(4-nitrobenzofurazan-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H6ClFN4O3/c13-7-5-6(1-2-8(7)14)15-10-4-3-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BFZNXAFREFMQDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.0112459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H6ClFN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1NC2=C(C3=NON=C3C=C2)[N+](=O)[O-])Cl)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1NC2=C(C3=NON=C3C=C2)[N+](=O)[O-])Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.0112459 21 0 0 0 0 0 0 0 1 -1