Molecule

ID:64498

General Information
Structure
MolImage
Molecular Formula
C₈H₈FN₃
Molecular Mass
165.1676232
Exact Mass
165.07022549
Charge
0
InChI
InChI=1S/C8H8FN3/c1-12-6-4-2-3-5(9)7(6)8(10)11-12/h2-4H,1H3,(H2,10,11)
InChIKey
QKOXHOSIONDOLA-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1c(N)nn2C
Isomeric Smiles
c1(nn(c2c1c(F)ccc2)C)N
Calculated Properties
JChem
Acid pKa
19.07258
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3274605
LogD (pH = 7.4)
1.3282077
Log P
1.3282173
Molar Refractivity
56.5194
Polarizability
17.185722
Polar Surface Area
43.84
Rotatable Bonds
0
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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