Molecule

ID:76737

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-7-9(12-8(10)11-7)5-3-2-4-6-9/h1-6H2
InChIKey
CJCSXIURLVVZLZ-UHFFFAOYSA-N
Canonic Smiles
C=C1OC(=O)OC21CCCCC2
Isomeric Smiles
O1C(=C)C2(OC1=O)CCCCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3135595
LogD (pH = 7.4)
2.3135595
Log P
2.3135595
Molar Refractivity
42.7339
Polarizability
17.09469
Polar Surface Area
35.53
Rotatable Bonds
0
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
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References
Bioactivity
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