Molecule

ID:64128

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BO₄
Molecular Mass
248.08268
Exact Mass
248.12198942
Charge
0
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey
OPWAPCOSDAFWFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9639559
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8708959
LogD (pH = 7.4)
0.17569421
Log P
3.4163
Molar Refractivity
62.9693
Polarizability
26.328117
Polar Surface Area
55.76
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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