Molecule

ID:101493

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c8-4-1-7-2-5-9-6-3-7/h4,7H,1-3,5-6H2
InChIKey
AUCJQPPZTFKDHI-UHFFFAOYSA-N
Canonic Smiles
O=CCC1CCOCC1
Isomeric Smiles
O1CCC(CC=O)CC1
Calculated Properties
JChem
Acid pKa
17.542961
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.22764531
LogD (pH = 7.4)
0.22764531
Log P
0.22764531
Molar Refractivity
35.0441
Polarizability
13.668409
Polar Surface Area
26.3
Rotatable Bonds
2
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
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References
Bioactivity
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