Molecule

ID:42265

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-7,14H,2-3,8-9H2,1H3
InChIKey
CITBBIDGKBBHGV-UHFFFAOYSA-N
Canonic Smiles
OCCCC(=O)CC(=O)c1ccc(cc1)C
Isomeric Smiles
C(=O)(CC(=O)CCCO)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
9.326353
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9745299
LogD (pH = 7.4)
1.9694827
Log P
1.9745946
Molar Refractivity
62.5538
Polarizability
23.885475
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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