Molecule

ID:111526

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀O₄
Molecular Mass
192.2527
Exact Mass
192.13615912
Charge
0
InChI
InChI=1S/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3
InChIKey
LEQCJROTXBYLEU-UHFFFAOYSA-N
Canonic Smiles
CC(OCC(O)C)COCC(O)C
Isomeric Smiles
CC(O)COCC(C)OCC(C)O
Calculated Properties
JChem
Acid pKa
14.552178
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.052905023
LogD (pH = 7.4)
-0.052905053
Log P
-0.052905023
Molar Refractivity
49.897
Polarizability
19.972681
Polar Surface Area
58.92
Rotatable Bonds
7
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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