Molecule

ID:89676

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3
InChIKey
MWAYRGBWOVHDDZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)OC)O
Isomeric Smiles
O=C(c1cc(c(cc1)O)OC)OCC
Calculated Properties
JChem
Acid pKa
8.994152
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.872156
LogD (pH = 7.4)
1.8614601
Log P
1.8722942
Molar Refractivity
51.276
Polarizability
19.745869
Polar Surface Area
55.76
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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