Molecule

ID:75484

General Information
Structure
Molecular Formula
C₉H₁₄O₃
Molecular Mass
170.20566
Exact Mass
170.09429431
Charge
0
InChI
InChI=1S/C9H14O3/c1-2-12-9(10)7-8-3-5-11-6-4-8/h7H,2-6H2,1H3
InChIKey
HMRYLZJIPRVVCW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C=C1CCOCC1
Isomeric Smiles
O1CCC(=CC(=O)OCC)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0764626
LogD (pH = 7.4)
1.0764626
Log P
1.0764626
Molar Refractivity
46.3139
Polarizability
17.8112
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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