Molecule

ID:51572

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O
Molecular Mass
233.2415832
Exact Mass
233.09644024
Charge
0
InChI
InChI=1S/C12H12FN3O/c13-11-5-9(10-7-14-8-17-10)6-12(15-11)16-3-1-2-4-16/h5-8H,1-4H2
InChIKey
QNXFTNGMBGFVPP-UHFFFAOYSA-N
Canonic Smiles
Fc1nc(cc(c1)c1cnco1)N1CCCC1
Isomeric Smiles
c1c(nc(cc1c1cnco1)N1CCCC1)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9096179
LogD (pH = 7.4)
1.9096227
Log P
1.9096227
Molar Refractivity
63.1384
Polarizability
23.811646
Polar Surface Area
42.16
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
No Data Available
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Molecule Details
References
Bioactivity
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