Molecule

ID:32879

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5,11-12H,1-3H3
InChIKey
UOSSBXMFWPYHEF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(c(c1)C)B(O)O
Isomeric Smiles
c1(c(cc(cc1C)OC)C)B(O)O
Calculated Properties
JChem
Acid pKa
9.019329
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3213694
LogD (pH = 7.4)
2.3112447
Log P
2.3215
Molar Refractivity
47.1491
Polarizability
19.579369
Polar Surface Area
49.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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