Molecule

ID:87256

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)
InChIKey
VPFMEXRVUOPYRG-UHFFFAOYSA-N
Canonic Smiles
C#CCCCC(=O)O
Isomeric Smiles
OC(=O)CCCC#C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.77
LogD (pH = 5.5)
0.00
Log P
1.00
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.54
Polar Surface Area
37.30
Polarizability
11.80
Molar Refractivity
29.54
LOG S
-0.87
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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