Molecule

ID:10568

General Information
Structure
Molecular Formula
C₉H₁₃BO₂
Molecular Mass
164.00932
Exact Mass
164.10086006
Charge
0
InChI
InChI=1S/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3
InChIKey
BZXQRXJJJUZZAJ-UHFFFAOYSA-N
Canonic Smiles
OB(c1c(C)cc(cc1C)C)O
Isomeric Smiles
c1c(cc(c(c1C)B(O)O)C)C
Calculated Properties
JChem
Acid pKa
8.994747
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0412617
LogD (pH = 7.4)
3.030555
Log P
3.0414
Molar Refractivity
45.7271
Polarizability
18.831
Polar Surface Area
40.46
Rotatable Bonds
1
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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