54735759 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 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 13 13 14 16 16 17 17 18 18 19 19 20 9 29 11 12 15 11 15 23 12 15 24 9 11 12 13 14 16 17 14 21 22 18 25 19 26 20 27 20 28 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 13 9 21 14 10 22 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 2.866 2.866 3.732 5.4641 7.1962 5.4641 6.3301 4.5981 3.732 2.866 4.5981 5.4641 3.732 2.866 6.3301 2 3.732 2 3.732 2.866 4.269 2.3291 5.4641 6.8671 1.4631 4.269 1.4631 4.269 2.3291 4.06 -1.94 -3.44 -0.44 -3.44 -3.44 -1.94 -1.94 -1.44 1.06 -2.94 -1.44 -0.44 0.06 -2.94 1.56 1.56 2.56 2.56 3.06 -0.13 -0.25 -4.06 -1.63 1.25 1.25 2.87 2.87 -1.63 8 8 1 8 8 8 8 10 10 13 16 17 18 19 16 17 14 18 19 20 20 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 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 00000371C07338000400000000000000000000000000000000003C4000000000000000010000001E02100800000C06819820310082C002008802215210008200002025000888010002C888242A8953108430002885220899070080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H9ClN2O4/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,17H,(H2,15,16,18,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RXUWKQWQGHEGRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.0250845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H9ClN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C=CC(=C2C(=O)NC(=O)NC2=O)O)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C=CC(=C2C(=O)NC(=O)NC2=O)O)Cl 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 2021.05.07 292.0250845 20 0 0 0 1 0 1 0 1 -1