Molecule

ID:10850

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇NO₅
Molecular Mass
339.34198
Exact Mass
339.11067265
Charge
0
InChI
InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
InChIKey
DJEIHHYCDCTAAH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O
Isomeric Smiles
c1(c(c(no1)c1ccc(cc1)OC)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.3088737
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0442514
LogD (pH = 7.4)
0.30398005
Log P
3.2604992
Molar Refractivity
91.5119
Polarizability
37.439484
Polar Surface Area
81.79
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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