Molecule

ID:109670

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)
InChIKey
HOEKWXIIQMHCRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CC2C(C1)C1CC2C=C1C(=O)O
Isomeric Smiles
OC(=O)C1=CC2C3CC(C2C1)C(=C3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9575317
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3941544
LogD (pH = 7.4)
-4.84817
Log P
1.034301
Molar Refractivity
56.4276
Polarizability
21.263042
Polar Surface Area
74.6
Rotatable Bonds
2
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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