Molecule

ID:81879

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₄
Molecular Mass
130.09874
Exact Mass
130.02660867
Charge
0
InChI
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)
InChIKey
XVOUMQNXTGKGMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC=CC(=O)O
Isomeric Smiles
O=C(/C=C/CC(=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.21
LogD (pH = 5.5)
-2.96
Log P
0.04
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.61
Polar Surface Area
74.60
Polarizability
11.50
Molar Refractivity
29.23
LOG S
-0.05
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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