Molecule

ID:71676

General Information
Structure
MolImage
Molecular Formula
C₈H₇FN₄
Molecular Mass
178.1663832
Exact Mass
178.06547446
Charge
0
InChI
InChI=1S/C8H7FN4/c9-6-3-1-2-5(4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
MDZOXXNHEDMHEZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1n[nH]c(n1)N
Isomeric Smiles
n1c([nH]nc1c1cc(ccc1)F)N
Calculated Properties
JChem
Acid pKa
11.436847
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9152496
LogD (pH = 7.4)
0.916711
Log P
0.9171204
Molar Refractivity
58.7207
Polarizability
17.351229
Polar Surface Area
67.59
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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