Molecule

ID:84804

General Information
Structure
Molecular Formula
C₁₁H₁₅BO₄
Molecular Mass
222.0454
Exact Mass
222.10633936
Charge
0
InChI
InChI=1S/C11H15BO4/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-9(8)7-13/h5-7H,1-4H3
InChIKey
PYPDEWSBYDJVFU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1occc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2c(occ2)C=O)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5243
LogD (pH = 7.4)
2.5243
Log P
2.5243
Molar Refractivity
54.688
Polarizability
22.7971
Polar Surface Area
48.67
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
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References
Bioactivity
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