Molecule

ID:69623

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₂
Molecular Mass
164.00932
Exact Mass
164.10086006
Charge
0
InChI
InChI=1S/C9H13BO2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7,11-12H,1-2H3
InChIKey
QSWLFBMVIGQONC-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)C(C)C)O
Isomeric Smiles
c1(cc(ccc1)C(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.766941
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8335664
LogD (pH = 7.4)
2.8156302
Log P
2.8338
Molar Refractivity
44.7943
Polarizability
18.985468
Polar Surface Area
40.46
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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