Molecule

ID:42839

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃N₃O
Molecular Mass
231.1745296
Exact Mass
231.06194655
Charge
0
InChI
InChI=1S/C9H8F3N3O/c1-4-7-5(9(10,11)12)3-6(16)13-8(7)15(2)14-4/h3H,1-2H3,(H,13,16)
InChIKey
KZACOJWFPMIYLZ-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(c2c([nH]1)n(C)nc2C)C(F)(F)F
Isomeric Smiles
[nH]1c(=O)cc(c2c1n(nc2C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.093191
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9094842
LogD (pH = 7.4)
0.90948445
Log P
0.9094853
Molar Refractivity
63.2419
Polarizability
17.881859
Polar Surface Area
46.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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