Molecule

ID:53354

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-5-23-17(22)13-14(20)12-7-6-11(4)18-15(12)19(16(13)21)9-8-10(2)3/h6-7,10,20H,5,8-9H2,1-4H3
InChIKey
MPBGZTIOXORXDI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)CCC(C)C)C
Isomeric Smiles
c1c(nc2c(c1)c(O)c(c(=O)n2CCC(C)C)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
5.311157
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7327363
LogD (pH = 7.4)
0.11959089
Log P
2.1500132
Molar Refractivity
87.0497
Polarizability
33.15623
Polar Surface Area
79.73
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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