Molecule

ID:74777

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃BO₂
Molecular Mass
127.97722
Exact Mass
128.10086006
Charge
0
InChI
InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3
InChIKey
GWFKSQSXNUNYAC-UHFFFAOYSA-N
Canonic Smiles
CCCC/C=C/B(O)O
Isomeric Smiles
B(/C=C/CCCC)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0987818
LogD (pH = 7.4)
2.0973613
Log P
2.0988
Molar Refractivity
34.088
Polarizability
14.76328
Polar Surface Area
40.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
9.876737
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
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References
Bioactivity
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