Molecule

ID:123427

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₃
Molecular Mass
214.30128
Exact Mass
214.15689456
Charge
0
InChI
InChI=1S/C12H22O3/c1-5-9(6-2)11(13)15-12(14)10(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKey
YCURDTPXHPXCKH-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)OC(=O)C(CC)CC)CC
Isomeric Smiles
O(C(=O)C(CC)CC)C(=O)C(CC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9527996
LogD (pH = 7.4)
3.9527996
Log P
3.9527996
Molar Refractivity
58.8888
Polarizability
23.672321
Polar Surface Area
43.37
Rotatable Bonds
8
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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