Molecule

ID:21723

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c14-12(15)8-9-13(16)17-10-4-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)
InChIKey
HITVXFZLGRACID-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)OCCCc1ccccc1
Isomeric Smiles
C(=O)(CCC(=O)OCCCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.1529036
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.841759
LogD (pH = 7.4)
-0.8598278
Log P
2.2051141
Molar Refractivity
62.2747
Polarizability
24.514275
Polar Surface Area
63.6
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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