Molecule

ID:32770

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈B₂N₂O₈S
Molecular Mass
371.96692
Exact Mass
372.09699735
Charge
0
InChI
InChI=1S/2C6H8BNO2.H2O4S/c2*8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h2*1-4,9-10H,8H2;(H2,1,2,3,4)
InChIKey
UKTAURVTSWDIQR-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1cccc(c1)B(O)O.Nc1cccc(c1)B(O)O
Isomeric Smiles
c1(cc(ccc1)N)B(O)O.c1(cc(ccc1)N)B(O)O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
8.787966
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.85456467
LogD (pH = 7.4)
0.8392484
Log P
0.8566
Molar Refractivity
35.3039
Polarizability
14.672286
Polar Surface Area
66.48
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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