Molecule

ID:85016

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈O₃
Molecular Mass
198.25882
Exact Mass
198.12559444
Charge
0
InChI
InChI=1S/C11H18O3/c1-7(12)14-6-9-4-8-2-3-10(9)11(13)5-8/h8-11,13H,2-6H2,1H3/t8?,9?,10?,11-/m1/s1
InChIKey
XCVNTISZFHCPTK-AHELAYONSA-N
Canonic Smiles
CC(=O)OCC1CC2CCC1[C@@H](C2)O
Isomeric Smiles
O(C(=O)C)CC1C2[C@@H](CC(C1)CC2)O
Calculated Properties
JChem
Acid pKa
14.929315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8383791
LogD (pH = 7.4)
0.8383791
Log P
0.8383791
Molar Refractivity
52.0453
Polarizability
20.93697
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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