Molecule

ID:16144

General Information
Structure
Molecular Formula
C₈H₅FN₂O₂
Molecular Mass
180.1359032
Exact Mass
180.03350563
Charge
0
InChI
InChI=1S/C8H5FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
TYXHLKWWJIWESF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)[nH]c(n2)C(=O)O
Isomeric Smiles
c1(nc2c([nH]1)cc(cc2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8586876
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.82000643
LogD (pH = 7.4)
-1.9927942
Log P
0.8625723
Molar Refractivity
41.9183
Polarizability
16.707544
Polar Surface Area
65.98
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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