Molecule

ID:89941

General Information
Structure
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
InChIKey
ROTONRWJLXYJBD-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCCO1
Isomeric Smiles
O1CCCCC1CO
Calculated Properties
JChem
Acid pKa
14.67749
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.34458062
LogD (pH = 7.4)
0.3445806
Log P
0.34458062
Molar Refractivity
31.117
Polarizability
12.376324
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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