Molecule

ID:63596

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO
Molecular Mass
127.1163432
Exact Mass
127.04334204
Charge
0
InChI
InChI=1S/C6H6FNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
InChIKey
GGGJYJXAFSEWNM-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(F)cnc1
Isomeric Smiles
c1(cc(cnc1)F)CO
Calculated Properties
JChem
Acid pKa
14.518757
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.13068137
LogD (pH = 7.4)
0.13092245
Log P
0.13092555
Molar Refractivity
30.9334
Polarizability
11.613212
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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