Molecule

ID:33746

General Information
Structure
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-15-8-10-7-9(4-6-12(13)14)3-5-11(10)16-2/h3-7H,8H2,1-2H3,(H,13,14)/b6-4+
InChIKey
BKDFDLLRXKPDKI-GQCTYLIASA-N
Canonic Smiles
COCc1cc(/C=C/C(=O)O)ccc1OC
Isomeric Smiles
c1(c(ccc(/C=C/C(=O)O)c1)OC)COC
Calculated Properties
JChem
Acid pKa
4.074916
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.41648936
LogD (pH = 7.4)
-1.2603457
Log P
1.8541918
Molar Refractivity
61.0902
Polarizability
23.094065
Polar Surface Area
55.76
Rotatable Bonds
5
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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