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121582-64-7 | 3-Pyridazinecarboxylic acid, 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-
CAS No: 121582-64-7 Catalog No: AG0015BR MDL No:MFCD00141002
Product Description
Catalog Number:
AG0015BR
Chemical Name:
3-Pyridazinecarboxylic acid, 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-
CAS Number:
121582-64-7
Molecular Formula:
C12H7F3N2O4
Molecular Weight:
300.1902
MDL Number:
MFCD00141002
IUPAC Name:
4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
InChI:
InChI=1S/C12H7F3N2O4/c13-12(14,15)6-2-1-3-7(4-6)17-9(19)5-8(18)10(16-17)11(20)21/h1-5,18H,(H,20,21)
InChI Key:
HOSFFJDXDINVOV-UHFFFAOYSA-N
SMILES:
OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.036g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
300.193g/mol
Monoisotopic Mass:
300.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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