Molecule

ID:77167

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BO₂
Molecular Mass
218.09976
Exact Mass
218.14781025
Charge
0
InChI
InChI=1S/C13H19BO2/c1-10-6-5-7-12(8-10)14-15-11(2)9-13(3,4)16-14/h5-8,11H,9H2,1-4H3
InChIKey
PYYVQRSUPLUHSL-UHFFFAOYSA-N
Canonic Smiles
CC1OB(OC(C1)(C)C)c1cccc(c1)C
Isomeric Smiles
B1(c2cccc(c2)C)OC(CC(O1)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3415
LogD (pH = 7.4)
4.3415
Log P
4.3415
Molar Refractivity
60.9815
Polarizability
25.78101
Polar Surface Area
18.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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