Molecule

ID:15541

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₄
Molecular Mass
144.12532
Exact Mass
144.04225874
Charge
0
InChI
InChI=1S/C6H8O4/c1-10-5(9)6(2-3-6)4(7)8/h2-3H2,1H3,(H,7,8)
InChIKey
IZYOHLOUZVEIOS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CC1)C(=O)O
Isomeric Smiles
C1CC1(C(=O)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7367167
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3132809
LogD (pH = 7.4)
-2.8402545
Log P
0.45005146
Molar Refractivity
31.0302
Polarizability
12.508056
Polar Surface Area
63.6
Rotatable Bonds
3
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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