Molecule
ID:98808
General Information
Molecular Formula
C₈H₇FN₂
Molecular Mass
150.1529832
Exact Mass
150.05932645
Charge
0
InChI
InChI=1S/C8H7FN2/c9-8-2-1-7(11)5-6(8)3-4-10/h1-2,5H,3,11H2
InChIKey
CIECFZFULXKRTJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(CC#N)c(cc1)F
Isomeric Smiles
N#CCc1c(ccc(c1)N)F
Calculated Properties
JChem
Acid pKa
12.980645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9781335
LogD (pH = 7.4)
0.98265976
Log P
0.98271894
Molar Refractivity
41.2617
Polarizability
14.670853
Polar Surface Area
49.81
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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