Molecule

ID:136397

General Information
Structure
Molecular Formula
C₅H₈O₂
Molecular Mass
100.11582
Exact Mass
100.0524295
Charge
0
InChI
InChI=1S/C5H8O2/c1-2-5(6)3-7-4-5/h2,6H,1,3-4H2
InChIKey
IRTNICKAXISCBY-UHFFFAOYSA-N
Canonic Smiles
C=CC1(O)COC1
Isomeric Smiles
C=CC1(COC1)O
Calculated Properties
JChem
Acid pKa
13.140855
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.022291923
LogD (pH = 7.4)
-0.022292702
Log P
-0.022291914
Molar Refractivity
26.0583
Polarizability
10.2966
Polar Surface Area
29.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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