43518554 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 16 17 17 18 4 5 7 12 19 8 9 10 26 27 8 11 9 10 13 13 20 14 15 21 16 22 17 23 18 24 18 25 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 7.86 5.4641 7.2764 7.2764 5.4641 5.4641 6.3301 6.3301 5.4641 4.5981 4.5981 4.5981 4.5981 3.732 3.732 2.866 2.866 6.001 4.0611 4.0611 5.135 3.732 3.732 2.3291 4.9272 6.001 3.155 -0.845 1.155 -0.0403 -1.6497 -2.845 0.155 -0.345 -1.345 -1.845 -0.345 1.655 -1.345 2.655 1.155 3.155 1.655 2.655 1.465 -0.035 -1.655 2.965 0.535 3.775 1.345 -3.155 -3.155 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 285 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A00004000000000000000000000000016000000030600000000000005801F400001C0214000000080A81162030C0B2D00000A1012462420082000421170028982020769A0860E2C1D3D1942408609080C8C807100000000000C000040000200001800008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(4-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(4-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>N</I>-(4-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N-(4-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(4-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-aminobenzofurazan-4-yl)-(4-chlorophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H9ClN4O/c13-7-1-3-8(4-2-7)15-10-6-5-9(14)11-12(10)17-18-16-11/h1-6,15H,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YTGLMZROJOCVBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.0464886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H9ClN4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC2=CC=C(C3=NON=C23)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC2=CC=C(C3=NON=C23)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.0464886 18 0 0 0 0 0 0 0 1 -1