Molecule

ID:13829

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₄
Molecular Mass
224.17352
Exact Mass
224.05455476
Charge
0
InChI
InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16)
InChIKey
AGASXISVTOCAIF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12c(n(c(=O)[nH]c2=O)C)ncn1CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1392343
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.6256382
LogD (pH = 7.4)
-4.752533
Log P
-1.2913383
Molar Refractivity
51.0191
Polarizability
18.658447
Polar Surface Area
104.53
Rotatable Bonds
2
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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