Molecule

ID:69615

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey
UKZVUHVNTYDSOP-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cccc(c1)B(O)O)C
Isomeric Smiles
c1(cc(ccc1)OC(C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.654652
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1423976
LogD (pH = 7.4)
2.1193109
Log P
2.1427
Molar Refractivity
46.2341
Polarizability
19.73153
Polar Surface Area
49.69
Rotatable Bonds
3
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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