Molecule

ID:59849

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₅
Molecular Mass
276.28454
Exact Mass
276.09977361
Charge
0
InChI
InChI=1S/C15H16O5/c1-3-4-10-7-14(18)20-12-6-9(2)5-11(15(10)12)19-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKey
HSQSPJMPCZQXMR-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1c(OCC(=O)O)cc(c2)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)C)CCC
Calculated Properties
JChem
Acid pKa
3.5331478
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8458404
LogD (pH = 7.4)
-0.5595936
Log P
2.805625
Molar Refractivity
72.6216
Polarizability
27.899187
Polar Surface Area
72.83
Rotatable Bonds
5
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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