Molecule

ID:61586

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO
Molecular Mass
127.1163432
Exact Mass
127.04334204
Charge
0
InChI
InChI=1S/C6H6FNO/c7-5-2-1-3-8-6(5)4-9/h1-3,9H,4H2
InChIKey
FKTCIWBKNWUDAX-UHFFFAOYSA-N
Canonic Smiles
OCc1ncccc1F
Isomeric Smiles
c1(ncccc1F)CO
Calculated Properties
JChem
Acid pKa
13.759579
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21212587
LogD (pH = 7.4)
0.21239384
Log P
0.21239744
Molar Refractivity
30.4112
Polarizability
11.614034
Polar Surface Area
33.12
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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