Molecule

ID:119147

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₅
Molecular Mass
252.26314
Exact Mass
252.09977361
Charge
0
InChI
InChI=1S/C13H16O5/c1-8(2)18-10-5-3-9(4-6-10)11(13(16)17)7-12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
FPHZIGCDKMMMHF-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)C(C(=O)O)CC(=O)O)C
Isomeric Smiles
C(=O)(C(CC(=O)O)c1ccc(OC(C)C)cc1)O
Calculated Properties
JChem
Acid pKa
3.7271752
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.21001272
LogD (pH = 7.4)
-3.3642032
Log P
1.894019
Molar Refractivity
63.8371
Polarizability
24.97972
Polar Surface Area
83.83
Rotatable Bonds
6
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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