2797138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 13 14 16 16 17 17 18 13 14 11 12 15 11 15 20 12 15 21 10 11 12 10 13 14 19 16 17 18 22 18 23 24 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 4.9544 2.3008 4.2704 6.0024 7.7345 6.0024 6.8685 5.1364 3.6276 4.2704 5.1364 6.0024 3.9696 2.6428 6.8685 3.3268 2 2.342 3.8718 6.0024 7.4054 3.5389 1.3894 1.9435 1.9535 -0.2732 -1.9259 1.0741 -1.9259 -1.9259 -0.4259 -0.4259 0.8402 0.0741 -1.4259 0.0741 1.7798 0.6665 -1.4259 2.5459 1.4326 2.3722 -0.4008 -2.5459 -0.1159 3.1285 1.3249 2.8472 8 8 8 8 8 8 9 9 13 14 16 17 13 14 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371807331000400000000000000000000000000000000003C4000000000000000010000001F02100000000C02819828310082C000008802215210008200002005000888010002C888202A8953108420002885220889870080000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2-chloro-6-fluoro-phenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(2-chloranyl-6-fluoranyl-phenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-chloro-6-fluoro-benzylidene)barbituric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H6ClFN2O3/c12-7-2-1-3-8(13)5(7)4-6-9(16)14-11(18)15-10(6)17/h1-4H,(H2,14,15,16,17,18) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FOXOBSVKABALOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 268.005098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H6ClFN2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 268.628343 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C(=C1)Cl)C=C2C(=O)NC(=O)NC2=O)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(C(=C1)Cl)C=C2C(=O)NC(=O)NC2=O)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 75.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 268.005098 18 0 0 0 0 0 0 0 1 5