Molecule

ID:83707

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BNO₃
Molecular Mass
249.1138
Exact Mass
249.15362391
Charge
0
InChI
InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,15H2,1-5H3
InChIKey
KEMUFKXFCINKAA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1N)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(c(cc2)N)OC)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
19.890991
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8624246
LogD (pH = 7.4)
2.8644738
Log P
2.8645
Molar Refractivity
66.8767
Polarizability
27.656174
Polar Surface Area
53.71
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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