Molecule

ID:51647

General Information
Structure
MolImage
Molecular Formula
C₈H₇FN₂O
Molecular Mass
166.1523832
Exact Mass
166.05424107
Charge
0
InChI
InChI=1S/C8H7FN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h3-4H,1-2H2,(H,10,11,12)
InChIKey
JCDBQJKEYXAFKW-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)ncc(c2)F
Isomeric Smiles
c1(cnc2c(c1)CCC(=O)N2)F
Calculated Properties
JChem
Acid pKa
12.094189
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0360811
LogD (pH = 7.4)
1.0360973
Log P
1.0361059
Molar Refractivity
42.5589
Polarizability
15.173138
Polar Surface Area
41.99
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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