Molecule

ID:75745

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₄
Molecular Mass
196.00812
Exact Mass
196.0906893
Charge
0
InChI
InChI=1S/C9H13BO4/c1-2-13-7-14-9-5-3-8(4-6-9)10(11)12/h3-6,11-12H,2,7H2,1H3
InChIKey
JKJOKHKGCAHUJY-UHFFFAOYSA-N
Canonic Smiles
CCOCOc1ccc(cc1)B(O)O
Isomeric Smiles
O(c1ccc(cc1)B(O)O)COCC
Calculated Properties
JChem
Acid pKa
8.858931
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.932111
LogD (pH = 7.4)
1.9175404
Log P
1.9323
Molar Refractivity
47.6683
Polarizability
20.435518
Polar Surface Area
58.92
Rotatable Bonds
5
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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