Molecule

ID:78187

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BN₂O₂
Molecular Mass
244.09728
Exact Mass
244.13830819
Charge
0
InChI
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-8H,1-4H3,(H,15,16)
InChIKey
HCWNKNYTHLBIHX-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc2c(c1)nc[nH]2
Isomeric Smiles
n1c[nH]c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
11.5191965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0478551
LogD (pH = 7.4)
3.0992663
Log P
3.1
Molar Refractivity
64.6236
Polarizability
28.336636
Polar Surface Area
47.14
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
No Data Available
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Molecule Details
References
Bioactivity
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