Molecule

ID:65629

General Information
Structure
Molecular Formula
C₁₁H₁₂FN₃O
Molecular Mass
221.2308832
Exact Mass
221.09644024
Charge
0
InChI
InChI=1S/C11H12FN3O/c1-11(2,3)10(16)15-9-7(5-13)4-8(12)6-14-9/h4,6H,1-3H3,(H,14,15,16)
InChIKey
RRBQWBBAPREJME-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(F)cnc1NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)C#N)NC(=O)C(C)(C)C)F
Calculated Properties
JChem
Acid pKa
11.505407
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3860755
LogD (pH = 7.4)
2.3860435
Log P
2.3860757
Molar Refractivity
58.718
Polarizability
21.392864
Polar Surface Area
65.78
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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