Molecule

ID:16267

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₃
Molecular Mass
235.08722
Exact Mass
235.13797384
Charge
0
InChI
InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5/h6-8H,1-5H3
InChIKey
JEJYNUCGRAHMDO-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1c(c(ccc1)B1OC(C(O1)(C)C)(C)C)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.0342937
LogD (pH = 7.4)
3.0343986
Log P
3.0344
Molar Refractivity
60.3329
Polarizability
25.62602
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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