Molecule

ID:61315

General Information
Structure
Molecular Formula
C₁₇H₁₄O₅
Molecular Mass
298.29006
Exact Mass
298.08412355
Charge
0
InChI
InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3
InChIKey
VFZIJLPRJAQGFO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)O
Isomeric Smiles
c1(c(=O)c2c(oc1)cc(cc2)O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
6.477863
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6755257
LogD (pH = 7.4)
1.7719724
Log P
2.7186606
Molar Refractivity
80.6475
Polarizability
30.918715
Polar Surface Area
64.99
Rotatable Bonds
3
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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