Molecule

ID:91012

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c8-5-6-1-3-7(9)4-2-6/h6,8H,1-5H2
InChIKey
KHMBXNKCMNGLKG-UHFFFAOYSA-N
Canonic Smiles
OCC1CCC(=O)CC1
Isomeric Smiles
O=C1CCC(CC1)CO
Calculated Properties
JChem
Acid pKa
17.711573
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41648847
LogD (pH = 7.4)
0.41648847
Log P
0.41648847
Molar Refractivity
34.6477
Polarizability
13.597798
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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