Molecule

ID:6914

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO
Molecular Mass
127.1163432
Exact Mass
127.04334204
Charge
0
InChI
InChI=1S/C6H6FNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
InChIKey
MXJQJURZHQZLNN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)F)O
Isomeric Smiles
c1c(cc(c(c1)O)F)N
Calculated Properties
JChem
Acid pKa
9.328142
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9585612
LogD (pH = 7.4)
0.9779821
Log P
0.9834565
Molar Refractivity
32.9557
Polarizability
11.786733
Polar Surface Area
46.25
Rotatable Bonds
0
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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