Molecule

ID:10033

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃BO₂
Molecular Mass
127.97722
Exact Mass
128.10086006
Charge
0
InChI
InChI=1S/C6H13BO2/c8-7(9)6-4-2-1-3-5-6/h6,8-9H,1-5H2
InChIKey
XDRVAZAFNWDVOE-UHFFFAOYSA-N
Canonic Smiles
OB(C1CCCCC1)O
Isomeric Smiles
C1(CCCCC1)B(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.757588
LogD (pH = 7.4)
1.7412764
Log P
1.7578
Molar Refractivity
31.6151
Polarizability
14.275076
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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