Molecule

ID:16987

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉FN₂O₂
Molecular Mass
208.1890632
Exact Mass
208.06480576
Charge
0
InChI
InChI=1S/C10H9FN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChIKey
BKAQRRKGTFCGHG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c([nH]1)ccc(c2)F
Isomeric Smiles
n1c([nH]c2c1cc(cc2)F)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9589195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.22073911
LogD (pH = 7.4)
-1.6949285
Log P
-0.026283009
Molar Refractivity
50.5189
Polarizability
20.368326
Polar Surface Area
65.98
Rotatable Bonds
3
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
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References
Bioactivity
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