Molecule

ID:64273

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₃
Molecular Mass
163.96626
Exact Mass
164.06447455
Charge
0
InChI
InChI=1S/C8H9BO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5,10-11H,3-4H2
InChIKey
ZIXLJHSFAMVHPC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)CCO2)O
Isomeric Smiles
B(c1cc2c(OCC2)cc1)(O)O
Calculated Properties
JChem
Acid pKa
8.885334
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3686222
LogD (pH = 7.4)
1.3548973
Log P
1.3688
Molar Refractivity
40.3763
Polarizability
17.088787
Polar Surface Area
49.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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