Molecule

ID:86158

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c13-10(6-7-12(15)16)5-4-9-2-1-3-11(14)8-9/h1-5,8,14H,6-7H2,(H,15,16)
InChIKey
GLMJCZRYNBUAKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)/C=C/c1cccc(c1)O
Isomeric Smiles
O=C(CCC(=O)/C=C/c1cc(ccc1)O)O
Calculated Properties
JChem
Acid pKa
3.9755702
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4540071
LogD (pH = 7.4)
-1.1901277
Log P
1.9870092
Molar Refractivity
59.4852
Polarizability
22.418669
Polar Surface Area
74.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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