Molecule

ID:69726

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
InChIKey
XGDPKUKRQHHZTH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(O)ccc1O
Isomeric Smiles
C(=O)(c1c(ccc(c1)O)O)OC
Calculated Properties
JChem
Acid pKa
9.559186
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0195544
LogD (pH = 7.4)
2.0166113
Log P
2.019592
Molar Refractivity
42.0451
Polarizability
16.022497
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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