21140929 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 5 -1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 12 12 13 13 16 16 17 18 14 15 19 8 27 8 14 19 25 15 19 26 16 11 12 13 11 14 15 20 17 21 18 22 17 18 23 24 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 4.5981 2.866 6.3301 2 3.732 5.4641 4.5981 2.866 2.866 3.732 2.866 2 3.732 4.5981 3.732 2.866 2 3.732 5.4641 2.3291 1.4631 4.269 1.4631 4.269 6.001 4.5981 2 -0.25 -3.25 -3.25 3.25 3.25 -1.75 -3.25 2.75 -0.25 -1.75 -1.25 0.25 0.25 -1.25 -2.75 1.75 1.25 1.25 -2.75 -1.56 -0.06 -0.06 1.56 1.56 -1.44 -3.87 3.87 8 8 8 8 8 8 9 9 12 13 16 16 12 13 17 18 17 18 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 418 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140800000C0881980031C082D040008802255250008200002002002888010064C888202A88D19184200068852208C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[hydroxy(oxido)amino]phenyl]methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[hydroxy(oxido)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[hydroxy(oxido)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[hydroxy(oxido)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[oxidanidyl(oxidanyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[4-[hydroxy(oxido)amino]benzylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H8N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-5,18H,(H2,12,13,15,16,17)/q-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWFNTYLNKJFPQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.04639536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H8N3O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)N(O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)N(O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.04639536 19 0 0 0 0 0 0 0 1 -1