Molecule

ID:63774

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7,11-12H,2,6H2,1H3
InChIKey
SRSWMXFANVKOFH-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(OCCC)ccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.65547
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1978981
LogD (pH = 7.4)
2.1748538
Log P
2.1982
Molar Refractivity
46.3393
Polarizability
19.731676
Polar Surface Area
49.69
Rotatable Bonds
4
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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