3600217 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 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 16 16 17 17 18 18 19 19 20 20 15 21 8 9 7 7 10 16 23 11 12 13 11 14 12 13 15 15 22 17 18 19 24 20 25 21 26 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 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 7.1962 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 7.1962 4.5981 3.732 4.5981 2.866 3.732 2.866 5.7932 5.4641 3.732 5.135 2.3291 3.732 -2.25 -1.25 -0.25 2.25 2.25 0.75 1.75 0.5547 -1.0547 0.25 0.75 0.25 -0.75 -0.75 -1.25 0.25 0.75 -0.75 0.25 -1.25 -0.75 -1.06 1.37 1.37 -1.06 0.56 -1.87 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 16 16 17 18 19 20 8 9 12 13 11 14 12 13 15 15 17 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 000003718073B00006000000000000000000000000016000000030600000000000005801F400001C0214000000080A81162030C0B2D04000A1012462430082000421170028982020769A0860E2C1D3D1942408609080C8C807100000000000C00006000030000180000C000060000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloranyl-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (7-chloro-4-nitro-benzofurazan-5-yl)-(4-chlorophenyl)amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H6Cl2N4O3/c13-6-1-3-7(4-2-6)15-9-5-8(14)10-11(17-21-16-10)12(9)18(19)20/h1-5,15H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IPILICCHFHSNSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 323.981695 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H6Cl2N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 325.10704 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 96.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 323.981695 21 0 0 0 0 0 0 0 1 4