Molecule

ID:9459

General Information
Structure
Molecular Formula
C₇H₁₂O₃
Molecular Mass
144.16838
Exact Mass
144.07864424
Charge
0
InChI
InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3
InChIKey
UDRCONFHWYGWFI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)CC
Isomeric Smiles
CCC(=O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.926839
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4350632
LogD (pH = 7.4)
1.4337912
Log P
1.2017461
Molar Refractivity
36.6835
Polarizability
14.501429
Polar Surface Area
43.37
Rotatable Bonds
5
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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