Molecule

ID:109019

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀O₂
Molecular Mass
172.2646
Exact Mass
172.14632988
Charge
0
InChI
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKey
WPFVBOQKRVRMJB-UHFFFAOYSA-N
Canonic Smiles
O=CCC(CCCC(O)(C)C)C
Isomeric Smiles
CC(CCCC(C)(C)O)CC=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.64
LogD (pH = 5.5)
1.64
Log P
1.64
Rotatable Bonds
6
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-1.25
Polar Surface Area
37.30
Polarizability
20.79
Molar Refractivity
50.28
LOG S
-1.13
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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