Molecule

ID:18723

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₂
Molecular Mass
234.2263432
Exact Mass
234.08045582
Charge
0
InChI
InChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-6-9(12(16)17)3-4-10(11)13/h3-6H,1-2H3,(H,16,17)
InChIKey
JOBXEHUVOYPOLN-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1cc(ccc1F)C(=O)O
Isomeric Smiles
n1(c2cc(C(=O)O)ccc2F)nc(cc1C)C
Calculated Properties
JChem
Acid pKa
4.120999
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7639909
LogD (pH = 7.4)
-0.916034
Log P
1.8927672
Molar Refractivity
61.6335
Polarizability
22.960041
Polar Surface Area
55.12
Rotatable Bonds
2
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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