Molecule

ID:82833

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c1-5(2)11-4-6(3-9)7(12)10-8(11)13/h4-5H,1-2H3,(H,10,12,13)
InChIKey
OKKOFTSDDHQKNW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(C(C)C)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(cc(c1=O)C#N)C(C)C
Calculated Properties
JChem
Acid pKa
2.5035121
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9529666
LogD (pH = 7.4)
-1.9888402
Log P
-0.046373334
Molar Refractivity
45.087
Polarizability
16.844715
Polar Surface Area
73.2
Rotatable Bonds
1
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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