339496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 5 6 6 7 7 8 8 10 10 11 11 12 2 3 4 6 9 17 9 7 8 9 10 11 13 12 14 12 15 16 1 1 2 1 1 1 2 1 2 1 2 1 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 4.6783 5.2619 5.4883 4.3709 4.9889 3.732 3.732 2.866 4.6783 2.866 2 2 2.866 2.866 1.4631 1.4631 6.0543 -0.8042 0.0005 -1.3906 -1.7558 1.7558 -0.4995 0.5005 -0.9995 0.8053 1.0005 -0.4995 0.5005 -1.6195 1.6205 -0.8095 0.8105 -1.1374 8 8 8 8 8 8 6 6 7 8 10 11 7 8 10 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 262 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0000037180603800000200000000000000000000000120000000300000000000000048010000001A00200800000C00829800300880000000880220D208000200002400000888010008C808263280151080310024C00108898788C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxy-1-oxo-1lambda5,2-benziodoxol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxy-1-oxo-1lambda5,2-benziodoxol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxy-1-oxo-1&lambda;<SUP>5</SUP>,2-benziodoxol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxy-1-oxo-1lambda5,2-benziodoxol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-oxidanyl-1-oxidanylidene-1lambda5,2-benziodoxol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hydroxy-1-keto-1lambda5,2-benziodoxol-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CQMJEZQEVXQEJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.92326 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H5IO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.02 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)OI2(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)OI2(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.92326 12 0 0 0 0 0 0 0 1 -1