Molecule

ID:79620

General Information
Structure
Molecular Formula
C₅H₆O₄
Molecular Mass
130.09874
Exact Mass
130.02660867
Charge
0
InChI
InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1
InChIKey
QVADRSWDTZDDGR-VKHMYHEASA-N
Canonic Smiles
O=C1CC[C@H](O1)C(=O)O
Isomeric Smiles
O1C(=O)CC[C@H]1C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.58
LogD (pH = 5.5)
-2.32
Log P
-0.16
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.33
Polar Surface Area
63.60
Polarizability
11.09
Molar Refractivity
26.14
LOG S
-0.17
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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