Molecule

ID:12385

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BN₂O₂
Molecular Mass
202.01754
Exact Mass
202.091358
Charge
0
InChI
InChI=1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
InChIKey
JXNAIAOHYPDQQC-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnn(c1)Cc1ccccc1)O
Isomeric Smiles
c1(cnn(c1)Cc1ccccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.195915
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.689401
LogD (pH = 7.4)
1.6261524
Log P
1.6903
Molar Refractivity
64.1195
Polarizability
21.702303
Polar Surface Area
58.28
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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