Molecule

ID:34066

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O
Molecular Mass
220.2428232
Exact Mass
220.10119127
Charge
0
InChI
InChI=1S/C12H13FN2O/c1-8(2)11-7-12(16)15(14-11)10-5-3-9(13)4-6-10/h3-8,16H,1-2H3
InChIKey
DCWKYBDYXMCGOF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nc(cc1O)C(C)C
Isomeric Smiles
n1n(c(cc1C(C)C)O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
6.6863003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3350513
LogD (pH = 7.4)
2.605251
Log P
3.3623843
Molar Refractivity
59.6632
Polarizability
23.107399
Polar Surface Area
38.05
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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