Molecule

ID:32812

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₅
Molecular Mass
195.96506
Exact Mass
196.05430379
Charge
0
InChI
InChI=1S/C8H9BO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4,12-13H,1H3,(H,10,11)
InChIKey
ASOXJGFTNRPKEN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C(=O)O)B(O)O
Isomeric Smiles
c1(cc(c(cc1)C(=O)O)OC)B(O)O
Calculated Properties
JChem
Acid pKa
3.2446005
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3390418
LogD (pH = 7.4)
-2.671084
Log P
0.903
Molar Refractivity
44.3229
Polarizability
18.461252
Polar Surface Area
86.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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