Molecule

ID:75154

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BO₄
Molecular Mass
250.09856
Exact Mass
250.13763949
Charge
0
InChI
InChI=1S/C13H19BO4/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8,15H,1-5H3
InChIKey
WFSJROCEOJANPD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(c(c2)OC)O)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
9.108757
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3631933
LogD (pH = 7.4)
3.3549118
Log P
3.3633
Molar Refractivity
64.1572
Polarizability
27.123142
Polar Surface Area
47.92
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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