Molecule

ID:53006

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BO₄
Molecular Mass
222.0454
Exact Mass
222.10633936
Charge
0
InChI
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7,14-15H,1-3H3
InChIKey
QMVMDYSTJSUDKC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)OC(C)(C)C)O
Isomeric Smiles
c1(ccc(cc1)C(=O)OC(C)(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.508998
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6207771
LogD (pH = 7.4)
2.5888293
Log P
2.6212
Molar Refractivity
56.4344
Polarizability
23.483725
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation