Molecule

ID:136355

General Information
Structure
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-12-8-2-5(4-9)6(10)3-7(8)11/h2-4,10-11H,1H3
InChIKey
ZFZAFNQYRZGWNK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)c(cc1O)O
Isomeric Smiles
COc1cc(c(cc1O)O)C=O
Calculated Properties
JChem
Acid pKa
7.833453
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5689509
LogD (pH = 7.4)
1.4351356
Log P
1.5709462
Molar Refractivity
43.067
Polarizability
16.016508
Polar Surface Area
66.76
Rotatable Bonds
2
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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