Molecule

ID:85679

General Information
Structure
MolImage
Molecular Formula
C₅H₈O₂
Molecular Mass
100.11582
Exact Mass
100.0524295
Charge
0
InChI
InChI=1S/C5H8O2/c1-7-5(6)4-2-3-4/h4H,2-3H2,1H3
InChIKey
PKAHQJNJPDVTDP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC1
Isomeric Smiles
O=C(C1CC1)OC
Calculated Properties
JChem
LogD (pH = 7.4)
0.70
LogD (pH = 5.5)
0.70
Log P
0.70
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.06
Polar Surface Area
26.30
Polarizability
10.40
Molar Refractivity
24.81
LOG S
-0.35
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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