Molecule

ID:90433

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀BNO₄
Molecular Mass
170.9589
Exact Mass
171.07028821
Charge
0
InChI
InChI=1S/C6H8BNO3.H2O/c1-11-6-2-3-8-4-5(6)7(9)10;/h2-4,9-10H,1H3;1H2
InChIKey
ZBZNLBIHQORSMH-UHFFFAOYSA-N
Canonic Smiles
COc1ccncc1B(O)O.O
Isomeric Smiles
n1cc(c(cc1)OC)B(O)O.O
Calculated Properties
JChem
Acid pKa
8.064049
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.18114504
LogD (pH = 7.4)
-0.016977588
Log P
0.0752
Molar Refractivity
34.9098
Polarizability
15.180606
Polar Surface Area
62.58
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
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References
Bioactivity
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