Molecule

ID:64209

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BNO₄
Molecular Mass
182.9696
Exact Mass
183.07028821
Charge
0
InChI
InChI=1S/C7H10BNO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4,10-11H,1-2H3
InChIKey
ADGHSWFUZUADDH-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)ccc1B(O)O
Isomeric Smiles
n1c(c(ccc1OC)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.209721
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2188507
LogD (pH = 7.4)
1.157426
Log P
1.2197
Molar Refractivity
42.0
Polarizability
17.738716
Polar Surface Area
71.81
Rotatable Bonds
3
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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