Molecule

ID:69193

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BN₂O₄
Molecular Mass
212.01082
Exact Mass
212.09683731
Charge
0
InChI
InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14/h4-5,13-14H,1-3H3
InChIKey
IUEPVMMFUSDDBJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnn(c1)C(=O)OC(C)(C)C)O
Isomeric Smiles
n1(ncc(c1)B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
7.986727
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.950394
LogD (pH = 7.4)
0.85221165
Log P
0.9518
Molar Refractivity
48.9904
Polarizability
20.39025
Polar Surface Area
84.58
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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