Molecule

ID:9956

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁BO₂
Molecular Mass
113.95064
Exact Mass
114.08520999
Charge
0
InChI
InChI=1S/C5H11BO2/c7-6(8)5-3-1-2-4-5/h5,7-8H,1-4H2
InChIKey
VTTDFSNKIMAQTB-UHFFFAOYSA-N
Canonic Smiles
OB(C1CCCC1)O
Isomeric Smiles
C1CCC(C1)B(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.361288
LogD (pH = 7.4)
1.3449764
Log P
1.3615
Molar Refractivity
27.0141
Polarizability
12.435585
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
8.8089285
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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