Molecule

ID:119528

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄
Molecular Mass
196.19988
Exact Mass
196.07355886
Charge
0
InChI
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
InChIKey
UUQHKWMIDYRWHH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)cc(c(c1O)C)O
Isomeric Smiles
c1(c(c(c(cc1C)O)C)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.107985
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0463285
LogD (pH = 7.4)
3.0380628
Log P
3.0464349
Molar Refractivity
52.1275
Polarizability
19.533264
Polar Surface Area
66.76
Rotatable Bonds
2
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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