Molecule

ID:64090

General Information
Structure
Molecular Formula
C₁₁H₁₆BNO₄
Molecular Mass
237.06004
Exact Mass
237.1172384
Charge
0
InChI
InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey
CWLNHPXWZRALFS-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cccc(c1)B(O)O
Isomeric Smiles
C(=O)(Nc1cc(B(O)O)ccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.67048
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.4241085
LogD (pH = 7.4)
2.4018266
Log P
2.4244
Molar Refractivity
60.8957
Polarizability
24.644478
Polar Surface Area
78.79
Rotatable Bonds
4
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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