Molecule
ID:52664
General Information
Molecular Formula
C₈H₆FN₃
Molecular Mass
163.1517432
Exact Mass
163.05457543
Charge
0
InChI
InChI=1S/C8H6FN3/c9-6-2-1-5-4-11-8(10)12-7(5)3-6/h1-4H,(H2,10,11,12)
InChIKey
LEJSJPUMRRROQB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)nc(nc2)N
Isomeric Smiles
c1(ccc2c(c1)nc(nc2)N)F
Calculated Properties
JChem
Acid pKa
16.833529
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4010228
LogD (pH = 7.4)
1.4174112
Log P
1.4176246
Molar Refractivity
43.6633
Polarizability
16.83577
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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