Molecule

ID:8481

General Information
Structure
MolImage
Molecular Formula
C₅H₈O₂
Molecular Mass
100.11582
Exact Mass
100.0524295
Charge
0
InChI
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKey
HVAMZGADVCBITI-UHFFFAOYSA-N
Canonic Smiles
C=CCCC(=O)O
Isomeric Smiles
C(=O)(CCC=C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.41
LogD (pH = 5.5)
0.36
Log P
1.06
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.89
Polar Surface Area
37.30
Polarizability
10.44
Molar Refractivity
26.52
LOG S
-0.55
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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