Molecule

ID:28318

General Information
Structure
Molecular Formula
C₈H₈F₂N₄
Molecular Mass
198.1727264
Exact Mass
198.07170272
Charge
0
InChI
InChI=1S/C8H8F2N4/c1-3-2-4(6(9)10)12-8-5(3)7(11)13-14-8/h2,6H,1H3,(H3,11,12,13,14)
InChIKey
AYJQMIJIWOTSNM-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(C)c2c(n1)[nH]nc2N)F
Isomeric Smiles
c12c(c(n[nH]2)N)c(cc(n1)C(F)F)C
Calculated Properties
JChem
Acid pKa
14.480425
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2695649
LogD (pH = 7.4)
1.2710751
Log P
1.2710944
Molar Refractivity
48.6542
Polarizability
17.352346
Polar Surface Area
67.59
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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