Molecule

ID:8772

General Information
Structure
Molecular Formula
C₈H₇FN₄
Molecular Mass
178.1663832
Exact Mass
178.06547446
Charge
0
InChI
InChI=1S/C8H7FN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
InChIKey
ZFIDHZVBIBPRBQ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cccc(c2c(n1)N)F
Isomeric Smiles
n1c(c2c(nc1N)cccc2F)N
Calculated Properties
JChem
Acid pKa
16.25905
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.003193112
LogD (pH = 7.4)
1.0941243
Log P
1.1831561
Molar Refractivity
48.6772
Polarizability
17.98182
Polar Surface Area
77.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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