Molecule

ID:55048

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₄
Molecular Mass
213.19064
Exact Mass
213.07495585
Charge
0
InChI
InChI=1S/C6H9N3.C2H2O4/c1-7-4-6-5-8-2-3-9-6;3-1(4)2(5)6/h2-3,5,7H,4H2,1H3;(H,3,4)(H,5,6)
InChIKey
SYODLNAGZCFPRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CNCc1nccnc1
Isomeric Smiles
n1c(cncc1)CNC.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.3070374
LogD (pH = 7.4)
-1.5726497
Log P
-0.8222783
Molar Refractivity
34.47
Polarizability
13.738947
Polar Surface Area
37.81
Rotatable Bonds
3
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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