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The molecular formula is C12H13NO3.
The molecular weight is 219.24 g/mol.
The IUPAC name is 4-(5-formyl-2-methoxyphenoxy)butanenitrile.
The InChI is InChI=1S/C12H13NO3/c1-15-11-5-4-10(9-14)8-12(11)16-7-3-2-6-13/h4-5,8-9H,2-3,7H2,1H3.
The InChIKey is FJHRBOQTQGXTGF-UHFFFAOYSA-N.
The canonical SMILES is COC1=C(C=C(C=C1)C=O)OCCCC#N.
The XLogP3-AA value is 1.4.
The compound has 0 hydrogen bond donor counts.
The compound has 4 hydrogen bond acceptor counts.
The compound has 6 rotatable bond counts.
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