Molecule

ID:31772

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₃
Molecular Mass
208.17412
Exact Mass
208.05964014
Charge
0
InChI
InChI=1S/C8H8N4O3/c1-11-7-5(2-10-11)8(15)12(4-9-7)3-6(13)14/h2,4H,3H2,1H3,(H,13,14)
InChIKey
XBLFBTFLTYLABI-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc2c1ncn(c2=O)CC(=O)O
Isomeric Smiles
c12c(ncn(c1=O)CC(=O)O)n(nc2)C
Calculated Properties
JChem
Acid pKa
2.890439
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.617804
LogD (pH = 7.4)
-4.542693
Log P
-1.0564477
Molar Refractivity
62.0374
Polarizability
17.98603
Polar Surface Area
87.79
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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