2800492 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 28 29 30 31 32 33 34 35 36 37 38 39 40 35 17 17 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 8 -1 11 1 1 2 3 4 4 5 5 6 7 8 9 10 10 10 11 12 12 12 13 13 13 14 15 16 17 18 20 20 22 22 23 23 24 24 24 25 25 25 26 27 27 17 26 28 14 24 15 25 19 21 11 11 19 21 30 16 20 21 31 14 15 19 16 17 18 18 29 22 23 26 32 27 33 34 35 36 37 38 39 28 28 40 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 6.3301 8.0622 6.3301 2.866 6.3301 3.732 4.5981 2.866 2 5.4641 2.866 6.3301 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 6.3301 5.4641 7.1962 5.4641 2 7.1962 7.1962 5.4641 6.3301 4.5981 6.001 6.8671 7.7331 4.9272 1.69 1.4631 2.31 6.8862 7.7331 7.5062 4.9272 -4 4 5 -2 -2 -0.5 1 -5 -3.5 -0.5 -4 1 -2 -2.5 -2.5 -3.5 -3.5 -4 -1 2 0.5 2.5 2.5 -2.5 -2.5 3.5 3.5 4 -4.62 -0.81 0.69 2.19 2.19 -1.9631 -2.81 -3.0369 -3.0369 -2.81 -1.9631 3.81 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 16 17 20 20 22 23 26 27 14 15 16 17 18 18 22 23 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 595 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07B3800061000000000000000000000000000000000306000000000000000014000001E0254000001AC0E81982233C682D04400890225525300820800252704288A41056EEA8E2736C5B79B8531686FF57748EB37BCE82C8E005040580308140400A080B006102808000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromo-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitro-benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromo-N-[(3,4-dichloroanilino)-oxomethyl]-2,6-dimethoxy-5-nitrobenzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromo-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromanyl-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitro-benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-bromo-N-[(3,4-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitro-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H12BrCl2N3O6/c1-27-13-8(17)6-11(22(25)26)14(28-2)12(13)15(23)21-16(24)20-7-3-4-9(18)10(19)5-7/h3-6H,1-2H3,(H2,20,21,23,24) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PZKJWTKKAVWHFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 490.928653 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H12BrCl2N3O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 493.09298 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C(=C(C=C1[N+](=O)[O-])Br)OC)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 123 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 490.928653 28 0 0 0 0 0 0 0 1 5