Molecule

ID:7827

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₄
Molecular Mass
144.12532
Exact Mass
144.04225874
Charge
0
InChI
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChIKey
CCQPAEQGAVNNIA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCC1)C(=O)O
Isomeric Smiles
C1CCC1(C(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.90
LogD (pH = 5.5)
-2.22
Log P
0.75
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.48
Polar Surface Area
74.60
Polarizability
13.03
Molar Refractivity
30.86
LOG S
-0.53
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation