Molecule

ID:1476

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey
CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)O)O
Isomeric Smiles
c1(cc(c(cc1)O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.34
LogD (pH = 5.5)
-0.88
Log P
1.00
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.61
Polar Surface Area
77.76
Polarizability
15.66
Molar Refractivity
41.33
LOG S
-0.26
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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