Molecule

ID:17580

General Information
Structure
Molecular Formula
C₈H₁₂O₂
Molecular Mass
140.17968
Exact Mass
140.08372962
Charge
0
InChI
InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6(5)7/h5-7H,1-4H2,(H,9,10)
InChIKey
PNTAWGJKWLLAAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C1CCCC2
Isomeric Smiles
C12C(C1C(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
4.638452
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6393149
LogD (pH = 7.4)
-1.1379757
Log P
1.5559001
Molar Refractivity
36.5399
Polarizability
14.538126
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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