Molecule

ID:32659

General Information
Structure
MolImage
Molecular Formula
C₇H₇BO₄
Molecular Mass
165.93908
Exact Mass
166.0437391
Charge
0
InChI
InChI=1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey
KWNPRVWFJOSGMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1B(O)O
Isomeric Smiles
c1(c(cccc1)C(=O)O)B(O)O
Calculated Properties
JChem
Acid pKa
3.4049199
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.93199426
LogD (pH = 7.4)
-2.3743336
Log P
1.1557
Molar Refractivity
37.8597
Polarizability
15.907551
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
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Molecule Details
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References
Bioactivity
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