Molecule

ID:88446

General Information
Structure
MolImage
Molecular Formula
C₆H₉BN₂O₄
Molecular Mass
183.95766
Exact Mass
184.06553718
Charge
0
InChI
InChI=1S/C6H9BN2O4/c1-12-5-3-4(7(10)11)6(13-2)9-8-5/h3,10-11H,1-2H3
InChIKey
ZMMDVCDFKFTXIC-UHFFFAOYSA-N
Canonic Smiles
COc1nnc(c(c1)B(O)O)OC
Isomeric Smiles
n1c(cc(c(n1)OC)B(O)O)OC
Calculated Properties
JChem
Acid pKa
7.7535872
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.113202326
LogD (pH = 7.4)
-0.2695433
Log P
-0.1108
Molar Refractivity
41.8633
Polarizability
16.91618
Polar Surface Area
84.7
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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