Molecule

ID:90600

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₄
Molecular Mass
179.96566
Exact Mass
180.05938917
Charge
0
InChI
InChI=1S/C8H9BO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
InChIKey
UQOJWKCPHDCNQS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cccc(c1)CC(=O)O)(O)O
Calculated Properties
JChem
Acid pKa
3.6231499
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.60535777
LogD (pH = 7.4)
-2.1737912
Log P
1.2707
Molar Refractivity
41.9111
Polarizability
17.758272
Polar Surface Area
77.76
Rotatable Bonds
3
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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