Molecule

ID:64420

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BO₃
Molecular Mass
234.09916
Exact Mass
234.14272487
Charge
0
InChI
InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3
InChIKey
ZEWWJJQAFTXUIS-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(CO)ccc1
Calculated Properties
JChem
Acid pKa
14.840971
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0651
LogD (pH = 7.4)
3.0651
Log P
3.0651
Molar Refractivity
62.529
Polarizability
26.453642
Polar Surface Area
38.69
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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