Molecule

ID:87997

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-2-14-12(13)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8H,2,7H2,1H3
InChIKey
LSGDCGDXQLDKGO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1coc2c1cccc2
Isomeric Smiles
o1c2c(cccc2)c(c1)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.858633
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2728195
LogD (pH = 7.4)
2.2728195
Log P
2.2728195
Molar Refractivity
55.7244
Polarizability
22.831825
Polar Surface Area
39.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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