Molecule

ID:14345

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀FNO₂
Molecular Mass
231.2224032
Exact Mass
231.06955679
Charge
0
InChI
InChI=1S/C13H10FNO2/c14-7-4-5-11-9(6-7)12(13(16)17)8-2-1-3-10(8)15-11/h4-6H,1-3H2,(H,16,17)
InChIKey
GQDGXIDEQRWWKN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(C(=O)O)c1c(n2)CCC1
Isomeric Smiles
c12c(c3c(nc1ccc(c2)F)CCC3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6139596
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.89855254
LogD (pH = 7.4)
-0.53684473
Log P
2.665154
Molar Refractivity
59.9093
Polarizability
23.573408
Polar Surface Area
50.19
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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