Molecule

ID:23856

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)9-7-11-10(16-8-9)5-6-15-11/h5-8,15H,1-4H3
InChIKey
LVVACKKTPDWXJM-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnc2c(c1)[nH]cc2
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
14.199435
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0831583
LogD (pH = 7.4)
3.0889258
Log P
3.089
Molar Refractivity
64.2707
Polarizability
28.34313
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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