Molecule

ID:79441

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
ARAPWKABKMIXFP-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)CCC)O
Calculated Properties
JChem
Acid pKa
4.0951624
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3399545
LogD (pH = 7.4)
-0.3436589
Log P
2.7583148
Molar Refractivity
61.5973
Polarizability
23.705269
Polar Surface Area
54.37
Rotatable Bonds
6
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
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References
Bioactivity
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