Molecule

ID:52658

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
InChIKey
KCORZHJVTZIZFD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)nc[nH]c2=O
Isomeric Smiles
c1c(cc2c(c1)c(=O)[nH]cn2)F
Calculated Properties
JChem
Acid pKa
10.248733
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8672924
LogD (pH = 7.4)
0.8669015
Log P
0.86744374
Molar Refractivity
43.1158
Polarizability
14.733131
Polar Surface Area
41.46
Rotatable Bonds
0
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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