Molecule

ID:51601

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BNO₃
Molecular Mass
249.1138
Exact Mass
249.15362391
Charge
0
InChI
InChI=1S/C13H20BNO3/c1-9-7-10(11(16-6)15-8-9)14-17-12(2,3)13(4,5)18-14/h7-8H,1-6H3
InChIKey
BMIBJCFFZPYJHF-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)C
Isomeric Smiles
c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OC)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.501313
LogD (pH = 7.4)
3.5015965
Log P
3.5016
Molar Refractivity
65.3741
Polarizability
27.389717
Polar Surface Area
40.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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