Molecule

ID:82103

General Information
Structure
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3
InChIKey
UQSRXQMIXSZGLA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)cc(cc1O)O
Isomeric Smiles
O=C(c1c(cc(cc1O)O)C)OCC
Calculated Properties
JChem
Acid pKa
8.703793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8895519
LogD (pH = 7.4)
2.8689005
Log P
2.8898215
Molar Refractivity
51.8349
Polarizability
19.605417
Polar Surface Area
66.76
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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