Molecule

ID:4283

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₄
Molecular Mass
130.09874
Exact Mass
130.02660867
Charge
0
InChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKey
HNEGQIOMVPPMNR-IHWYPQMZSA-N
Canonic Smiles
OC(=O)/C=C(\C(=O)O)/C
Isomeric Smiles
C/C(=C/C(=O)O)/C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.96
LogD (pH = 5.5)
-2.93
Log P
0.35
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.31
Polar Surface Area
74.60
Polarizability
11.32
Molar Refractivity
28.96
LOG S
-0.24
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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