Molecule

ID:6670

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₄
Molecular Mass
179.96566
Exact Mass
180.05938917
Charge
0
InChI
InChI=1S/C8H9BO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-5,11-12H,1H3
InChIKey
ZSSNGMFKYFBOAG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(OC)ccc1B(O)O
Isomeric Smiles
c1(c(cc(cc1)OC)C=O)B(O)O
Calculated Properties
JChem
Acid pKa
8.4910145
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0621593
LogD (pH = 7.4)
1.0289114
Log P
1.0626
Molar Refractivity
43.6507
Polarizability
17.972044
Polar Surface Area
66.76
Rotatable Bonds
3
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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