Molecule

ID:3969

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀O₅
Molecular Mass
162.1406
Exact Mass
162.05282342
Charge
0
InChI
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey
NPOAOTPXWNWTSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(CC(=O)O)(O)C
Isomeric Smiles
CC(O)(CC(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.96
LogD (pH = 5.5)
-3.66
Log P
-0.75
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.68
Polar Surface Area
94.83
Polarizability
14.59
Molar Refractivity
34.14
LOG S
0.35
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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