Molecule

ID:89910

General Information
Structure
Molecular Formula
C₁₄H₁₅BN₂O₄
Molecular Mass
286.0909
Exact Mass
286.11248737
Charge
0
InChI
InChI=1S/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-5-4-9(8-16)6-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3
InChIKey
AJWYBPNMPKTRDV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
Isomeric Smiles
n1(c2c(cc(cc2)C#N)cc1B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.194797
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4826286
LogD (pH = 7.4)
2.419213
Log P
2.4835
Molar Refractivity
71.3644
Polarizability
30.530886
Polar Surface Area
95.48
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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