Molecule

ID:59062

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈FN₃O
Molecular Mass
217.1991232
Exact Mass
217.06514011
Charge
0
InChI
InChI=1S/C11H8FN3O/c1-6-5-9(16)15-11(13-6)10-7(12)3-2-4-8(10)14-15/h2-5,16H,1H3
InChIKey
ZYUYSIOLJFXPAO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)c1c(F)cccc1n2
Isomeric Smiles
n12c(c3c(n1)cccc3F)nc(cc2O)C
Calculated Properties
JChem
Acid pKa
9.078416
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.087975
LogD (pH = 7.4)
2.0792294
Log P
2.0880976
Molar Refractivity
65.8939
Polarizability
21.94071
Polar Surface Area
50.42
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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