Molecule

ID:127497

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₃
Molecular Mass
128.12592
Exact Mass
128.04734412
Charge
0
InChI
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
InChIKey
INAXVXBDKKUCGI-UHFFFAOYSA-N
Canonic Smiles
CC1OC(=C(C1=O)O)C
Isomeric Smiles
O=C1C(=C(OC1C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.06
LogD (pH = 5.5)
0.21
Log P
0.21
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.78
Polar Surface Area
46.53
Polarizability
12.50
Molar Refractivity
33.29
LOG S
-0.80
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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