Molecule

ID:54786

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₄
Molecular Mass
220.22128
Exact Mass
220.07355886
Charge
0
InChI
InChI=1S/C12H12O4/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6,13H,3H2,1-2H3
InChIKey
KSNVFCJUBJUTPF-UHFFFAOYSA-N
Canonic Smiles
Cc1oc2c(c1C(=O)OCC)cc(cc2)O
Isomeric Smiles
c1(c(oc2c1cc(cc2)O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.385161
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.388594
LogD (pH = 7.4)
2.384208
Log P
2.3886502
Molar Refractivity
58.8036
Polarizability
23.344122
Polar Surface Area
59.67
Rotatable Bonds
3
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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