Molecule

ID:88844

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃BO₂
Molecular Mass
139.98792
Exact Mass
140.10086006
Charge
0
InChI
InChI=1S/C7H13BO2/c1-6-2-4-7(5-3-6)8(9)10/h4,6,9-10H,2-3,5H2,1H3
InChIKey
SJZMIZIVYIOMIW-UHFFFAOYSA-N
Canonic Smiles
CC1CCC(=CC1)B(O)O
Isomeric Smiles
B(C1=CCC(CC1)C)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2906775
LogD (pH = 7.4)
1.2889211
Log P
1.2907
Molar Refractivity
37.7281
Polarizability
15.875266
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
9.784384
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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