54735757 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 14 14 15 16 17 17 19 19 20 20 16 21 10 29 12 13 18 12 18 24 13 18 25 10 12 13 14 15 16 17 15 22 23 19 20 26 21 27 21 28 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 14 10 22 15 11 23 3 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 4.5981 2.866 2.866 5.4641 3.732 7.1962 6.3301 5.4641 4.5981 3.732 2.866 5.4641 4.5981 3.732 2.866 3.732 2 6.3301 3.732 2 2.866 4.269 2.3291 6.8671 5.4641 1.4631 4.269 1.4631 2.3291 1.06 4.06 -1.94 -0.44 -3.44 -3.44 -1.94 -3.44 -1.94 -1.44 1.06 -1.44 -2.94 -0.44 0.06 1.56 1.56 -2.94 2.56 2.56 3.06 -0.13 -0.25 -1.63 -4.06 1.25 2.87 2.87 -1.63 8 8 1 8 8 8 8 11 11 14 16 17 19 20 16 17 15 19 20 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000600000000000000000000000000000000003C4000000000000000010000001E02100800000C06819820310082C002008802215210008200002025000888010002C888242A8953108430002885220899070080000E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2,4-dichlorophenyl)-1-hydroxy-prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2,4-dichlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2,4-dichlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2,4-dichlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2,4-dichlorophenyl)-1-oxidanyl-prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(2,4-dichlorophenyl)-1-hydroxy-prop-2-enylidene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H8Cl2N2O4/c14-7-3-1-6(8(15)5-7)2-4-9(18)10-11(19)16-13(21)17-12(10)20/h1-5,18H,(H2,16,17,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PKCFVISBINSVBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.9861121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H8Cl2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C=CC(=C2C(=O)NC(=O)NC2=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C=CC(=C2C(=O)NC(=O)NC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 325.9861121 21 0 0 0 1 0 1 0 1 -1