Molecule

ID:122440

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₄
Molecular Mass
232.23198
Exact Mass
232.07355886
Charge
0
InChI
InChI=1S/C13H12O4/c1-2-3-11(15)10-6-8-4-5-9(14)7-12(8)17-13(10)16/h4-7,14H,2-3H2,1H3
InChIKey
PLTCLOZYLFQMLA-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1cc2ccc(cc2oc1=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)CCC
Calculated Properties
JChem
Acid pKa
7.318416
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5352616
LogD (pH = 7.4)
2.2013583
Log P
2.5417674
Molar Refractivity
62.3828
Polarizability
23.758432
Polar Surface Area
63.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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