Molecule

ID:102582

General Information
Structure
MolImage
Molecular Formula
C₄H₆O₅
Molecular Mass
134.08744
Exact Mass
134.02152329
Charge
0
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
InChIKey
BJEPYKJPYRNKOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)O
Isomeric Smiles
OC(CC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.81
LogD (pH = 5.5)
-3.92
Log P
-1.11
Rotatable Bonds
3
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.20
Polar Surface Area
94.83
Polarizability
10.93
Molar Refractivity
24.88
LOG S
0.46
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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