Molecule

ID:9466

General Information
Structure
MolImage
Molecular Formula
C₉H₂₁BO₃
Molecular Mass
188.07224
Exact Mass
188.15837493
Charge
0
InChI
InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3
InChIKey
NHDIQVFFNDKAQU-UHFFFAOYSA-N
Canonic Smiles
CC(OB(OC(C)C)OC(C)C)C
Isomeric Smiles
B(OC(C)C)(OC(C)C)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9419
LogD (pH = 7.4)
3.9419
Log P
3.9419
Molar Refractivity
48.6429
Polarizability
21.366205
Polar Surface Area
27.69
Rotatable Bonds
6
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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