Molecule

ID:90392

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BNO₃
Molecular Mass
221.06064
Exact Mass
221.12232378
Charge
0
InChI
InChI=1S/C11H16BNO3/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(14)13-7-8/h5-7H,1-4H3,(H,13,14)
InChIKey
WAUWXCUPDOXYKS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(C)(C)OB1c1ccc(nc1)O)(C)C
Calculated Properties
JChem
Acid pKa
10.429755
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0026748
LogD (pH = 7.4)
3.0023131
Log P
3.0027
Molar Refractivity
55.8506
Polarizability
23.713045
Polar Surface Area
51.58
Rotatable Bonds
1
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
References
Bioactivity
Navigation