Molecule

ID:9696

General Information
Structure
MolImage
Molecular Formula
C₇H₅FN₄
Molecular Mass
164.1398032
Exact Mass
164.0498244
Charge
0
InChI
InChI=1S/C7H5FN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey
ZRFGTMYIGSTCSZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1c1nnn[nH]1
Isomeric Smiles
n1nc([nH]n1)c1ccccc1F
Calculated Properties
JChem
Acid pKa
4.0119123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13811727
LogD (pH = 7.4)
-0.20820524
Log P
1.3965079
Molar Refractivity
53.6366
Polarizability
15.3775015
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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