Molecule

ID:12222

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₄
Molecular Mass
222.23716
Exact Mass
222.08920893
Charge
0
InChI
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey
ILBDCOLCHNVWNS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(c1ccc(cc1)C(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.6135063
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8059382
LogD (pH = 7.4)
-0.65001327
Log P
2.6882653
Molar Refractivity
59.1451
Polarizability
22.625416
Polar Surface Area
63.6
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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