Molecule

ID:83496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O₃
Molecular Mass
226.31198
Exact Mass
226.15689456
Charge
0
InChI
InChI=1S/C13H22O3/c14-11-5-3-7-12(8-4-6-11)16-13-9-1-2-10-15-13/h12-13H,1-10H2
InChIKey
XVKFFUIPGLOBTI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(CCC1)OC1CCCCO1
Isomeric Smiles
O1C(OC2CCCC(=O)CCC2)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5343068
LogD (pH = 7.4)
2.5343068
Log P
2.5343068
Molar Refractivity
61.9036
Polarizability
24.679857
Polar Surface Area
35.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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