Molecule

ID:93781

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂FN₃O₂
Molecular Mass
237.2302832
Exact Mass
237.09135486
Charge
0
InChI
InChI=1S/C11H12FN3O2/c1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8/h4-5H,1-3H3,(H,13,14,15)
InChIKey
INGAFDNQIOIZHC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]c2c1ccc(n2)F)OC(C)(C)C
Isomeric Smiles
n1c2c(ccc1F)c(n[nH]2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.79968
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2258043
LogD (pH = 7.4)
2.2094731
Log P
2.2260168
Molar Refractivity
60.5588
Polarizability
22.777588
Polar Surface Area
67.87
Rotatable Bonds
3
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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