94689-36-8 Purity
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Specification
The molecular formula of the compound is C13H8F3NO3.
The IUPAC name of the compound is 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
The InChI of the compound is InChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20).
The InChIKey of the compound is NMASXYCNDJMMFR-UHFFFAOYSA-N.
The canonical SMILES of the compound is C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)F)F)C(=O)O.
The molecular weight of the compound is 283.20 g/mol.
The compound has 1 hydrogen bond donor count.
The compound has 7 hydrogen bond acceptor counts.
The compound has 2 rotatable bond counts.
Yes, the compound is canonicalized.