Molecule

ID:32755

General Information
Structure
MolImage
Molecular Formula
C₆H₈BNO₃
Molecular Mass
152.94362
Exact Mass
153.05972352
Charge
0
InChI
InChI=1S/C6H8BNO3/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4,9-10H,1H3
InChIKey
NVOLYUXUHWBCRJ-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1B(O)O
Isomeric Smiles
c1(c(cccn1)B(O)O)OC
Calculated Properties
JChem
Acid pKa
8.06357
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7725077
LogD (pH = 7.4)
0.68889683
Log P
0.7738
Molar Refractivity
35.2233
Polarizability
15.18654
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
References
Bioactivity
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