Molecule

ID:10557

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)9-6-10(15-5)8-14-7-9/h6-8H,1-5H3
InChIKey
HENXUFOAGXNWKH-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1(cncc(c1)B1OC(C(O1)(C)C)(C)C)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3318121
LogD (pH = 7.4)
2.3357496
Log P
2.3358
Molar Refractivity
60.0194
Polarizability
25.621578
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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