43518552 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 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 2 2 3 3 3 4 5 6 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 16 4 5 7 12 19 8 9 10 25 26 8 11 9 10 13 13 20 14 15 21 16 22 17 23 18 18 24 27 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 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 2.866 6.9939 4.5981 6.4103 6.4103 4.5981 4.5981 5.4641 5.4641 4.5981 3.732 3.732 3.732 3.732 2.866 2.866 2 2 5.135 3.1951 3.1951 4.269 2.866 1.4631 4.0611 5.135 1.4631 3.655 -1.345 0.655 -0.5403 -2.1497 -3.345 -0.345 -0.845 -1.845 -2.345 -0.845 1.155 -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 2.465 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 5 7 7 8 9 10 11 12 12 14 15 16 17 4 5 8 9 8 11 9 10 13 13 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 293 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 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 00000371C073A00004000000000000000000000000016000000030600000000000005801F400001C0214000000080A81162030C0B2D00000A1012462420082000421170028982020769A0860E2C1D3D1942408609080C8C807100000000000800006000020000100000C000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3-chlorophenyl)-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-chlorophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H9ClN4O/c13-7-2-1-3-8(6-7)15-10-5-4-9(14)11-12(10)17-18-16-11/h1-6,15H,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PIBRJIBYXGBZTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.0464886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H9ClN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)Cl)NC2=CC=C(C3=NON=C23)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)Cl)NC2=CC=C(C3=NON=C23)N 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 2021.05.07 260.0464886 18 0 0 0 0 0 0 0 1 -1