Molecule

ID:44980

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₂
Molecular Mass
167.1371432
Exact Mass
167.03825666
Charge
0
InChI
InChI=1S/C8H6FNO2/c9-6-1-5-2-7(4-11)12-8(5)10-3-6/h1-3,11H,4H2
InChIKey
BTLVIXKYMXGFPM-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(o1)ncc(c2)F
Isomeric Smiles
c1(cnc2c(c1)cc(o2)CO)F
Calculated Properties
JChem
Acid pKa
13.639587
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.57751215
LogD (pH = 7.4)
0.5775119
Log P
0.57751215
Molar Refractivity
39.6046
Polarizability
15.341001
Polar Surface Area
46.26
Rotatable Bonds
1
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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