Molecule

ID:79593

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-2-9-17-11-5-3-10(4-6-11)12(14)7-8-13(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKey
XYZVSEPTKOAAPV-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)OCCC)O
Calculated Properties
JChem
Acid pKa
3.624322
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2055257
LogD (pH = 7.4)
-1.2569815
Log P
2.0774152
Molar Refractivity
63.0899
Polarizability
24.47801
Polar Surface Area
63.6
Rotatable Bonds
7
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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