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The molecular formula is C14H16BNO6.
The molecular weight is 305.09 g/mol.
The IUPAC name is 2-borono-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-5-carboxylic acid.
The InChI is InChI=1S/C14H16BNO6/c1-14(2,3)22-13(19)16-10-5-4-8(12(17)18)6-9(10)7-11(16)15(20)21/h4-7,20-21H,1-3H3,(H,17,18).
The InChIKey is SSIOKSWXLIBVRA-UHFFFAOYSA-N.
The canonical SMILES is B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=CC(=C2)C(=O)O)(O)O.
The CAS number is 913388-58-6.
The DSSTox Substance ID is DTXSID90723276.
The molecular weight computed by PubChem is 305.09 g/mol.
Yes, 2-Borono-1H-indole-1,5-dicarboxylic acid,1-(1,1-dimethylethyl)ester is canonicalized.
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