Molecule

ID:51582

General Information
Structure
MolImage
Molecular Formula
C₈H₇FN₂O
Molecular Mass
166.1523832
Exact Mass
166.05424107
Charge
0
InChI
InChI=1S/C8H7FN2O/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,3H2,(H2,10,11)
InChIKey
JAMCIQXSFLRARW-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1C#CCO)F
Isomeric Smiles
c1(cnc(c(c1)C#CCO)N)F
Calculated Properties
JChem
Acid pKa
14.060492
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.36856437
LogD (pH = 7.4)
0.37027913
Log P
0.37030113
Molar Refractivity
41.5792
Polarizability
15.345748
Polar Surface Area
59.14
Rotatable Bonds
2
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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