Molecule

ID:78077

General Information
Structure
MolImage
Molecular Formula
C₇H₉BO₃
Molecular Mass
151.95556
Exact Mass
152.06447455
Charge
0
InChI
InChI=1S/C7H9BO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9-11H,1H3
InChIKey
BVFGFBGCIAWVMF-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)O)C)O
Isomeric Smiles
B(c1cc(c(cc1)C)O)(O)O
Calculated Properties
JChem
Acid pKa
8.660795
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8223016
LogD (pH = 7.4)
1.7994627
Log P
1.8226
Molar Refractivity
37.6256
Polarizability
15.906395
Polar Surface Area
60.69
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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