Molecule

ID:25035

General Information
Structure
Molecular Formula
C₅H₈N₄O₂
Molecular Mass
156.14262
Exact Mass
156.06472552
Charge
0
InChI
InChI=1S/C5H8N4O2/c1-4-6-7-8-9(4)3-2-5(10)11/h2-3H2,1H3,(H,10,11)
InChIKey
BWHMAWHZWZJDKG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nnnc1C
Isomeric Smiles
n1nn(c(n1)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.617814
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6874733
LogD (pH = 7.4)
-4.145995
Log P
-0.8092275
Molar Refractivity
48.7593
Polarizability
13.394187
Polar Surface Area
80.9
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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