Molecule

ID:117413

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₅
Molecular Mass
289.2833
Exact Mass
289.09502259
Charge
0
InChI
InChI=1S/C15H15NO5/c1-16-8-14(13(17)7-12(16)15(18)19)21-9-10-4-3-5-11(6-10)20-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKey
JCPWSRNXUUJBAM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)COc1cn(C)c(cc1=O)C(=O)O
Isomeric Smiles
c1(cc(=O)c(cn1C)OCc1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.030391
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.71756923
LogD (pH = 7.4)
-1.7536405
Log P
1.717231
Molar Refractivity
78.0108
Polarizability
28.82649
Polar Surface Area
76.07
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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