Molecule

ID:77546

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₅
Molecular Mass
331.32328
Exact Mass
331.11682066
Charge
0
InChI
InChI=1S/C16H17N3O5/c1-11(13-7-8-14(20)19(18-13)9-15(21)22)17-16(23)24-10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,17,23)(H,21,22)
InChIKey
GMEKLKOKCLAGDA-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(=O)n(n1)CC(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
n1c(C(NC(=O)OCc2ccccc2)C)ccc(=O)n1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3939145
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8813858
LogD (pH = 7.4)
-2.192439
Log P
1.212007
Molar Refractivity
84.9523
Polarizability
32.21779
Polar Surface Area
108.3
Rotatable Bonds
7
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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