Molecule

ID:17146

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₄
Molecular Mass
236.26374
Exact Mass
236.10485899
Charge
0
InChI
InChI=1S/C13H16O4/c1-7-8(4-11(15)16)12-9(14)5-13(2,3)6-10(12)17-7/h4-6H2,1-3H3,(H,15,16)
InChIKey
QXTOASVQCPLPEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)oc2c1C(=O)CC(C2)(C)C
Isomeric Smiles
c12c(c(oc1CC(CC2=O)(C)C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.3012004
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3864199
LogD (pH = 7.4)
-1.3522795
Log P
1.6098397
Molar Refractivity
62.3526
Polarizability
23.581608
Polar Surface Area
67.51
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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