Molecule

ID:19114

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-6-3-1-5-2-4-7(12)11-8(5)10-6/h1-4H,(H,10,11,12)
InChIKey
FUBNBYAEJAJCBT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(n1)nc(cc2)F
Isomeric Smiles
n1c(ccc2ccc(nc12)F)O
Calculated Properties
JChem
Acid pKa
10.418531
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0657523
LogD (pH = 7.4)
2.0653467
Log P
2.0657575
Molar Refractivity
42.9207
Polarizability
15.672563
Polar Surface Area
46.01
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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