Molecule

ID:91095

General Information
Structure
Molecular Formula
C₅H₈O₂
Molecular Mass
100.11582
Exact Mass
100.0524295
Charge
0
InChI
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)
InChIKey
YIYBQIKDCADOSF-UHFFFAOYSA-N
Canonic Smiles
CCC=CC(=O)O
Isomeric Smiles
OC(=O)/C=C/CC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.15
LogD (pH = 5.5)
0.62
Log P
1.36
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.84
Polar Surface Area
37.30
Polarizability
10.32
Molar Refractivity
27.57
LOG S
-1.24
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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