68131707 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 18 19 19 20 13 14 17 8 8 13 17 26 14 17 27 18 10 13 14 21 11 22 23 12 24 25 15 16 18 28 19 29 20 20 30 31 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 28 29 30 31 6.3301 8.0622 9.7942 2 2.866 8.0622 8.9282 2.866 7.1962 6.3301 6.3301 5.4641 7.1962 8.0622 4.5981 5.4641 8.9282 3.732 4.5981 3.732 6.6592 5.7196 6.1181 6.9407 6.5422 8.0622 9.4651 4.5981 6.001 4.5981 3.1951 -2.19 0.81 -2.19 1.31 -0.19 -2.19 -0.69 0.81 -0.69 -0.19 0.81 1.31 -1.69 -0.19 0.81 2.31 -1.69 1.31 2.81 2.31 -1 -0.0823 -0.7726 0.7023 1.3926 -2.81 -0.38 0.19 2.62 3.43 2.62 8 8 8 8 8 8 12 12 15 16 18 19 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000D0881980031C082D0400089022552530082000020020028880100648A88203A88D19184200068952208C8071888C08E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3-nitrophenyl)ethyl]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3-nitrophenyl)ethyl]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3-nitrophenyl)ethyl]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11N3O5/c16-10-9(11(17)14-12(18)13-10)5-4-7-2-1-3-8(6-7)15(19)20/h1-3,6,9H,4-5H2,(H2,13,14,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CRBVVEBDCXESRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.06987046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)[N+](=O)[O-])CCC2C(=O)NC(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)[N+](=O)[O-])CCC2C(=O)NC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.06987046 20 0 0 0 0 0 0 0 1 -1