Molecule

ID:57230

General Information
Structure
Molecular Formula
C₁₂H₁₅BN₂O₂
Molecular Mass
230.0707
Exact Mass
230.12265813
Charge
0
InChI
InChI=1S/C12H15BN2O2/c1-8-4-5-11(13(16)17)12(6-8)15-10(3)7-9(2)14-15/h4-7,16-17H,1-3H3
InChIKey
PBNRTWNGRDPMFC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)n1nc(cc1C)C)B(O)O
Isomeric Smiles
n1(nc(cc1C)C)c1cc(ccc1B(O)O)C
Calculated Properties
JChem
Acid pKa
8.714062
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2461116
LogD (pH = 7.4)
2.2272146
Log P
2.2477
Molar Refractivity
63.7476
Polarizability
25.905872
Polar Surface Area
58.28
Rotatable Bonds
2
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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