Molecule

ID:65741

General Information
Structure
Molecular Formula
C₁₁H₁₈BN₃O₂
Molecular Mass
235.09052
Exact Mass
235.14920723
Charge
0
InChI
InChI=1S/C11H18BN3O2/c1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3,(H2,13,14,15)
InChIKey
SYJMHOBGFXCKRG-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)C)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cnc(nc1C)N)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
15.59112
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8305889
LogD (pH = 7.4)
1.8348454
Log P
1.8349
Molar Refractivity
61.6153
Polarizability
25.123734
Polar Surface Area
70.26
Rotatable Bonds
1
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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