Molecule

ID:79532

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-4-5-9-12(16)10(7(2)14)6-11(8(3)15)13(9)17/h6,16-17H,4-5H2,1-3H3
InChIKey
CDZGGLGTYSVPPX-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(O)c(cc(c1O)C(=O)C)C(=O)C
Isomeric Smiles
O=C(c1c(c(c(c(c1)C(=O)C)O)CCC)O)C
Calculated Properties
JChem
Acid pKa
8.580202
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.183611
LogD (pH = 7.4)
3.1563003
Log P
3.183969
Molar Refractivity
65.0686
Polarizability
24.4789
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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