Molecule

ID:32593

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁BN₂O₄
Molecular Mass
268.11714
Exact Mass
268.15943756
Charge
0
InChI
InChI=1S/C12H21BN2O4/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6/h7,16-17H,1-6H3
InChIKey
SOJAZSRAXNFWRH-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnc(nc1OC(C)(C)C)OC(C)(C)C)O
Isomeric Smiles
c1(nc(c(cn1)B(O)O)OC(C)(C)C)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
7.8810062
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.0458875
LogD (pH = 7.4)
1.924206
Log P
2.0477
Molar Refractivity
68.0649
Polarizability
27.874964
Polar Surface Area
84.7
Rotatable Bonds
5
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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