Molecule

ID:60192

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3,(H,11,12)
InChIKey
NCLKLKFWHLNSPF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c(c(c1)C(=O)O)O
Isomeric Smiles
c1c(c(c(cc1C)O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.556812
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.6564695
LogD (pH = 7.4)
-1.3235726
Log P
2.1871195
Molar Refractivity
42.3172
Polarizability
15.714757
Polar Surface Area
77.76
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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