Molecule

ID:28155

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₄
Molecular Mass
324.33064
Exact Mass
324.111007
Charge
0
InChI
InChI=1S/C18H16N2O4/c1-12(21)13-6-8-14(9-7-13)24-11-17-19-15-4-2-3-5-16(15)20(17)10-18(22)23/h2-9H,10-11H2,1H3,(H,22,23)
InChIKey
JEFVCYRSHFWKQV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(COc2ccc(cc2)C(=O)C)nc2c1cccc2
Isomeric Smiles
n1(c(nc2c1cccc2)COc1ccc(C(=O)C)cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.549397
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3728437
LogD (pH = 7.4)
-1.1203246
Log P
1.11375
Molar Refractivity
86.7554
Polarizability
34.678337
Polar Surface Area
81.42
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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