Molecule

ID:59632

General Information
Structure
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-2-3-7-6-10(14)16-12-8(7)4-5-9(13)11(12)15/h4-6,13,15H,2-3H2,1H3
InChIKey
PHPUSFBIYOLWBJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1ccc(c2O)O
Isomeric Smiles
c12c(c(cc(=O)o2)CCC)ccc(c1O)O
Calculated Properties
JChem
Acid pKa
8.000001
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0133991
LogD (pH = 7.4)
2.918193
Log P
3.014761
Molar Refractivity
58.9944
Polarizability
22.45524
Polar Surface Area
66.76
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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