Molecule

ID:109607

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₃
Molecular Mass
182.21636
Exact Mass
182.09429431
Charge
0
InChI
InChI=1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3
InChIKey
VLTANIMRIRCCOQ-UHFFFAOYSA-N
Canonic Smiles
CC1=CC(=O)CCC1C(=O)OCC
Isomeric Smiles
CCOC(=O)C1CCC(=O)C=C1C
Calculated Properties
JChem
Acid pKa
17.163115
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6881589
LogD (pH = 7.4)
1.6881589
Log P
1.4548255
Molar Refractivity
49.3803
Polarizability
19.032686
Polar Surface Area
43.37
Rotatable Bonds
3
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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