Molecule

ID:59814

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-2-3-7-4-12(15)16-11-6-10(14)9(13)5-8(7)11/h4-6,13-14H,2-3H2,1H3
InChIKey
NCUJEKUJNOKYLB-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1cc(O)c(c2)O
Isomeric Smiles
c12c(c(cc(=O)o1)CCC)cc(c(c2)O)O
Calculated Properties
JChem
Acid pKa
7.869973
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3629253
LogD (pH = 7.4)
2.2390587
Log P
2.3647609
Molar Refractivity
58.9944
Polarizability
22.452887
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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