Molecule

ID:104811

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₃
Molecular Mass
212.20588
Exact Mass
212.09094026
Charge
0
InChI
InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
YIWFXZNIBQBFHR-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)O)Cc1c[nH]cn1
Isomeric Smiles
NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.274858
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-5.1675587
LogD (pH = 7.4)
-4.5351048
Log P
-4.5832744
Molar Refractivity
50.8625
Polarizability
19.7288
Polar Surface Area
121.1
Rotatable Bonds
5
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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