Molecule

ID:89907

General Information
Structure
Molecular Formula
C₁₂H₁₆BNO₄
Molecular Mass
249.07074
Exact Mass
249.1172384
Charge
0
InChI
InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15)
InChIKey
PHTYIDJNPFQYPQ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1ccc2c(c1)B(O)OC2
Isomeric Smiles
N(c1cc2c(cc1)COB2O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.795988
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8820815
LogD (pH = 7.4)
2.8652878
Log P
2.8823
Molar Refractivity
63.9326
Polarizability
25.82477
Polar Surface Area
67.79
Rotatable Bonds
3
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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