Molecule

ID:65742

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BF₃N₃O₂
Molecular Mass
289.0619096
Exact Mass
289.1209418
Charge
0
InChI
InChI=1S/C11H15BF3N3O2/c1-9(2)10(3,4)20-12(19-9)6-5-17-8(16)18-7(6)11(13,14)15/h5H,1-4H3,(H2,16,17,18)
InChIKey
FEVSQCNVVXXUBK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cnc(nc1C(F)(F)F)N)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
15.122106
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9461248
LogD (pH = 7.4)
2.946199
Log P
2.9462
Molar Refractivity
62.6255
Polarizability
24.608511
Polar Surface Area
70.26
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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