Molecule

ID:125716

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₅
Molecular Mass
160.12472
Exact Mass
160.03717336
Charge
0
InChI
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChIKey
FGSBNBBHOZHUBO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCC(=O)C(=O)O
Isomeric Smiles
C(CC(=O)C(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.31
LogD (pH = 5.5)
-3.75
Log P
0.34
Rotatable Bonds
5
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.84
Polar Surface Area
91.67
Polarizability
14.16
Molar Refractivity
33.48
LOG S
-0.01
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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