Molecule

ID:78285

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BO₄
Molecular Mass
248.08268
Exact Mass
248.12198942
Charge
0
InChI
InChI=1S/C13H17BO4/c1-13(2)7-17-14(18-8-13)11-3-4-12-10(5-11)6-15-9-16-12/h3-5H,6-9H2,1-2H3
InChIKey
YJUBQYAKLDTEGM-UHFFFAOYSA-N
Canonic Smiles
CC1(C)COB(OC1)c1ccc2c(c1)COCO2
Isomeric Smiles
B1(c2cc3c(cc2)OCOC3)OCC(C)(CO1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7578
LogD (pH = 7.4)
3.7578
Log P
3.7578
Molar Refractivity
62.0946
Polarizability
26.476362
Polar Surface Area
36.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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