Molecule

ID:75167

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BNO₂
Molecular Mass
229.08264
Exact Mass
229.12740916
Charge
0
InChI
InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,1-4H3
InChIKey
FIGQEPXOSAFKTA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(ccc2)C#N)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7154
LogD (pH = 7.4)
3.7154
Log P
3.7154
Molar Refractivity
61.4347
Polarizability
25.830812
Polar Surface Area
42.25
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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