Molecule

ID:51606

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃FN₂O
Molecular Mass
220.2428232
Exact Mass
220.10119127
Charge
0
InChI
InChI=1S/C12H13FN2O/c13-12-10(4-3-9-16)5-6-11(14-12)15-7-1-2-8-15/h5-6,16H,1-2,7-9H2
InChIKey
NLUUDIUPNHSUEG-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ccc(nc1F)N1CCCC1
Isomeric Smiles
c1(c(nc(cc1)N1CCCC1)F)C#CCO
Calculated Properties
JChem
Acid pKa
14.038685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1069987
LogD (pH = 7.4)
2.106999
Log P
2.1069992
Molar Refractivity
59.8631
Polarizability
21.937263
Polar Surface Area
36.36
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
References
Bioactivity
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