Molecule

ID:76512

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11-13H,2,4,6H2
InChIKey
OTCBPHAZRFXGKH-UHFFFAOYSA-N
Canonic Smiles
OCCCc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)CCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.769671
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4522679
LogD (pH = 7.4)
1.4344418
Log P
1.4525
Molar Refractivity
46.7754
Polarizability
19.597845
Polar Surface Area
60.69
Rotatable Bonds
4
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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