Molecule

ID:63175

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂BNO₂
Molecular Mass
223.11958
Exact Mass
223.17435935
Charge
0
InChI
InChI=1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-7-6-8-14(5)9-10/h7H,6,8-9H2,1-5H3
InChIKey
MLLLVYRKIFZQTJ-UHFFFAOYSA-N
Canonic Smiles
CN1CCC=C(C1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
CC1(C(C)(C)OB(C2=CCCN(C2)C)O1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.9837848
LogD (pH = 7.4)
0.8269504
Log P
1.8664
Molar Refractivity
62.6592
Polarizability
26.0337
Polar Surface Area
21.7
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
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References
Bioactivity
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