Molecule

ID:75452

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BO₄
Molecular Mass
215.99776
Exact Mass
216.05938917
Charge
0
InChI
InChI=1S/C11H9BO4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6,15-16H,(H,13,14)
InChIKey
SRYYKYNBMCQCAB-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c2c1cccc2)C(=O)O)O
Isomeric Smiles
O=C(c1ccc(c2ccccc12)B(O)O)O
Calculated Properties
JChem
Acid pKa
3.1492581
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.17520936
LogD (pH = 7.4)
-1.441154
Log P
2.1579
Molar Refractivity
54.3099
Polarizability
23.366255
Polar Surface Area
77.76
Rotatable Bonds
2
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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