Molecule

ID:100343

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO
Molecular Mass
151.1377432
Exact Mass
151.04334204
Charge
0
InChI
InChI=1S/C8H6FNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,11H,5H2
InChIKey
NJSSPVGHLXWQFD-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(F)ccc1C#N
Isomeric Smiles
N#Cc1c(cc(cc1)F)CO
Calculated Properties
JChem
Acid pKa
14.505002
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2046942
LogD (pH = 7.4)
1.2046942
Log P
1.2046942
Molar Refractivity
38.8119
Polarizability
14.313193
Polar Surface Area
44.02
Rotatable Bonds
1
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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