Molecule

ID:8562

General Information
Structure
Loading...
Molecular Formula
C₇H₇BO₄
Molecular Mass
165.93908
Exact Mass
166.0437391
Charge
0
InChI
InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2
InChIKey
CMHPUBKZZPSUIQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)OCO2)O
Isomeric Smiles
c1c(ccc2c1OCO2)B(O)O
Calculated Properties
JChem
Acid pKa
8.755093
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.32386
LogD (pH = 7.4)
1.3054383
Log P
1.3241
Molar Refractivity
36.3704
Polarizability
16.038465
Polar Surface Area
58.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...