Molecule

ID:110054

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₄
Molecular Mass
279.29178
Exact Mass
279.12190604
Charge
0
InChI
InChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)
InChIKey
KAJAOGBVWCYGHZ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NCC(=O)NC(C(=O)O)Cc1ccccc1
Isomeric Smiles
NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.613517
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.397369
LogD (pH = 7.4)
-3.5173225
Log P
-3.3982232
Molar Refractivity
70.7233
Polarizability
27.740276
Polar Surface Area
121.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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