Molecule

ID:81344

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-5-7-12(8-6-2)9(13)15-11(3,4)16-10(12)14/h1-2H,7-8H2,3-4H3
InChIKey
HDHKCKPOZJSAJR-UHFFFAOYSA-N
Canonic Smiles
C#CCC1(CC#C)C(=O)OC(OC1=O)(C)C
Isomeric Smiles
O1C(=O)C(C(=O)OC1(C)C)(CC#C)CC#C
Calculated Properties
JChem
Acid pKa
18.77999
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6398082
LogD (pH = 7.4)
1.6398082
Log P
1.6398082
Molar Refractivity
55.6333
Polarizability
21.503475
Polar Surface Area
52.6
Rotatable Bonds
2
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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