Molecule

ID:124425

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₂
Molecular Mass
234.2263432
Exact Mass
234.08045582
Charge
0
InChI
InChI=1S/C12H11FN2O2/c1-7-10(6-11(16)17)12(15-14-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
HNWNGXGPYXXTTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)[nH]nc1c1ccc(cc1)F
Isomeric Smiles
c1(c(n[nH]c1C)c1ccc(cc1)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.075473
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8380412
LogD (pH = 7.4)
-0.8331059
Log P
2.1449683
Molar Refractivity
61.1833
Polarizability
23.703884
Polar Surface Area
65.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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