Molecule
ID:54387
General Information
Molecular Formula
C₉H₈FN₃
Molecular Mass
177.1783232
Exact Mass
177.07022549
Charge
0
InChI
InChI=1S/C9H8FN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
InChIKey
NHMSDRGNEWRUJM-UHFFFAOYSA-N
Canonic Smiles
Fc1c(N)[nH]nc1c1ccccc1
Isomeric Smiles
c1(c(n[nH]c1N)c1ccccc1)F
Calculated Properties
JChem
Acid pKa
13.3243885
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7133093
LogD (pH = 7.4)
1.7135687
Log P
1.7135725
Molar Refractivity
48.6797
Polarizability
18.869646
Polar Surface Area
54.7
Rotatable Bonds
1
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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