43518525 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 17 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 2 3 4 4 5 5 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 16 17 17 18 19 19 16 18 20 6 7 9 12 21 10 11 14 26 27 10 13 11 14 16 17 15 22 15 23 19 18 24 20 20 25 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 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 5.4641 2 2 7.86 5.4641 7.2764 7.2764 5.4641 5.4641 6.3301 6.3301 4.5981 4.5981 5.4641 4.5981 4.5981 3.732 2.866 3.732 2.866 6.001 4.0611 4.0611 3.732 3.732 4.9272 6.001 3.155 1.155 3.155 -0.845 1.155 -0.0403 -1.6497 -2.845 0.155 -0.345 -1.345 1.655 -0.345 -1.845 -1.345 2.655 1.155 1.655 3.155 2.655 1.465 -0.035 -1.655 0.535 3.775 -3.155 -3.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 9 9 10 11 12 12 13 14 16 17 18 19 6 7 10 11 10 13 11 14 16 17 15 15 19 18 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 351 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 000003718073A00006000000000000000000000000016000000030600000000000005801F400001C0214000000080A81162030C0B2D00000A10124624200820004211700289A6020769A0860E2C1D2D1D42408609080C8C807100000000000D000068000340001A0000D000068000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2,4,5-trichlorophenyl)-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-(2,4,5-trichlorophenyl)-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>-(2,4,5-trichlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(2,4,5-trichlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[2,4,5-tris(chloranyl)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)-(2,4,5-trichlorophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H7Cl3N4O/c13-5-3-7(15)10(4-6(5)14)17-9-2-1-8(16)11-12(9)19-20-18-11/h1-4,17H,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NIFPBWGZOZKTMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.968544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H7Cl3N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C2=NON=C2C(=C1)NC3=CC(=C(C=C3Cl)Cl)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C2=NON=C2C(=C1)NC3=CC(=C(C=C3Cl)Cl)Cl)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 2021.05.07 327.968544 20 0 0 0 0 0 0 0 1 -1