Molecule

ID:10037

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BO₄
Molecular Mass
193.99224
Exact Mass
194.07503923
Charge
0
InChI
InChI=1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey
REHVCPNQQBDOJJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
c1cc(cc(c1)B(O)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.573594
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1295354
LogD (pH = 7.4)
2.1018631
Log P
2.1299
Molar Refractivity
47.3774
Polarizability
19.81067
Polar Surface Area
66.76
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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