Molecule

ID:111749

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3
InChIKey
AUJXJFHANFIVKH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C=C/c1ccc(c(c1)OC)O
Isomeric Smiles
COC(=O)/C=C/c1ccc(O)c(OC)c1
Calculated Properties
JChem
Acid pKa
9.867849
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0540586
LogD (pH = 7.4)
2.0526104
Log P
2.0540771
Molar Refractivity
56.2731
Polarizability
21.428318
Polar Surface Area
55.76
Rotatable Bonds
4
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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