Molecule

ID:8679

General Information
Structure
Molecular Formula
C₈H₈F₃N₃O₂
Molecular Mass
235.1632296
Exact Mass
235.05686117
Charge
0
InChI
InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
InChIKey
OUACXMUEZBQRBJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1C(F)(F)F)N
Isomeric Smiles
c1nc(nc(c1C(=O)OCC)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
15.089525
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5235649
LogD (pH = 7.4)
1.5235791
Log P
1.5235792
Molar Refractivity
49.7443
Polarizability
17.470516
Polar Surface Area
78.1
Rotatable Bonds
4
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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