Molecule

ID:42905

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₆
Molecular Mass
311.29058
Exact Mass
311.11173528
Charge
0
InChI
InChI=1S/C13H17N3O6/c1-5-21-11(19)8-6-7(14-15-8)10(18)16(9(6)17)12(20)22-13(2,3)4/h6-7,14H,5H2,1-4H3
InChIKey
KDPMFTILWZCHHL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=NNC2C1C(=O)N(C2=O)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)C2C(C1=O)NN=C2C(=O)OCC)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.7090917
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.33636725
LogD (pH = 7.4)
-0.8296191
Log P
1.1716019
Molar Refractivity
82.3775
Polarizability
28.421135
Polar Surface Area
114.37
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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