Molecule

ID:9447

General Information
Structure
Molecular Formula
C₇H₇BO₄
Molecular Mass
165.93908
Exact Mass
166.0437391
Charge
0
InChI
InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey
DBVFWZMQJQMJCB-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)C(=O)O)O
Isomeric Smiles
c1cc(cc(c1)B(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.966159
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.38780957
LogD (pH = 7.4)
-2.1019704
Log P
1.1557
Molar Refractivity
37.8597
Polarizability
15.905134
Polar Surface Area
77.76
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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