Molecule

ID:75831

General Information
Structure
MolImage
Molecular Formula
C₈H₉BN₂O₂
Molecular Mass
175.98026
Exact Mass
176.07570794
Charge
0
InChI
InChI=1S/C8H9BN2O2/c1-6-4-8-10-2-3-11(8)5-7(6)9(12)13/h2-5,12-13H,1H3
InChIKey
OXZNXDWFAPHHTC-UHFFFAOYSA-N
Canonic Smiles
OB(c1cn2ccnc2cc1C)O
Isomeric Smiles
n12ccnc1cc(C)c(c2)B(O)O
Calculated Properties
JChem
Acid pKa
8.689117
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.51811963
LogD (pH = 7.4)
1.0597941
Log P
1.1007
Molar Refractivity
45.5231
Polarizability
18.265182
Polar Surface Area
57.76
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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