Molecule

ID:68053

General Information
Structure
Molecular Formula
C₆H₆FNO
Molecular Mass
127.1163432
Exact Mass
127.04334204
Charge
0
InChI
InChI=1S/C6H6FNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
InChIKey
MDIAVSZFIQWYST-UHFFFAOYSA-N
Canonic Smiles
Oc1c(N)cccc1F
Isomeric Smiles
c1(c(cccc1F)N)O
Calculated Properties
JChem
Acid pKa
9.365749
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9798336
LogD (pH = 7.4)
0.9787389
Log P
0.9834565
Molar Refractivity
32.9557
Polarizability
11.7886915
Polar Surface Area
46.25
Rotatable Bonds
0
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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