Molecule

ID:63561

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO
Molecular Mass
127.1163432
Exact Mass
127.04334204
Charge
0
InChI
InChI=1S/C6H6FNO/c7-5-1-2-6(4-9)8-3-5/h1-3,9H,4H2
InChIKey
BKLMFAZXPZQITJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cn1)F
Isomeric Smiles
c1c(cnc(c1)CO)F
Calculated Properties
JChem
Acid pKa
14.198475
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21215834
LogD (pH = 7.4)
0.21239437
Log P
0.21239744
Molar Refractivity
30.4112
Polarizability
11.614278
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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