Molecule

ID:59827

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3
InChIKey
HDPADVKOPBBPJW-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1c(O)cc(c2)O
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2O)O)CCC
Calculated Properties
JChem
Acid pKa
7.422257
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3596299
LogD (pH = 7.4)
2.0688274
Log P
2.3647609
Molar Refractivity
58.9944
Polarizability
22.453638
Polar Surface Area
66.76
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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