Molecule

ID:88774

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BNO₂
Molecular Mass
219.08782
Exact Mass
219.14305922
Charge
0
InChI
InChI=1S/C12H18BNO2/c1-9-8-10(6-7-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKey
MBTULFIFECUURA-UHFFFAOYSA-N
Canonic Smiles
Cc1nccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.756931
LogD (pH = 7.4)
2.7590725
Log P
2.7591
Molar Refractivity
58.1477
Polarizability
24.868605
Polar Surface Area
31.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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