Molecule

ID:7494

General Information
Structure
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
InChIKey
UXEZULVIMJVIFB-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1c(O)ncn2
Isomeric Smiles
c1ccc2c(c1F)c(ncn2)O
Calculated Properties
JChem
Acid pKa
11.855095
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8586546
LogD (pH = 7.4)
1.8586416
Log P
1.8586566
Molar Refractivity
41.3113
Polarizability
16.324903
Polar Surface Area
46.01
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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