Molecule
ID:54159
General Information
Molecular Formula
C₉H₇FN₂
Molecular Mass
162.1636832
Exact Mass
162.05932645
Charge
0
InChI
InChI=1S/C9H7FN2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8/h1-6H,(H,11,12)
InChIKey
ODQIVMKWVSKSKF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1c[nH]nc1
Isomeric Smiles
c1(c2ccc(cc2)F)cn[nH]c1
Calculated Properties
JChem
Acid pKa
14.65854
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0672736
LogD (pH = 7.4)
2.067356
Log P
2.067357
Molar Refractivity
45.098
Polarizability
17.7302
Polar Surface Area
28.68
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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