Molecule

ID:82829

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-3-5-4-11(6-1-2-6)8(13)10-7(5)12/h4,6H,1-2H2,(H,10,12,13)
InChIKey
JYEPSAYHKIJMKT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(C2CC2)c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)n(C2CC2)cc(c1=O)C#N
Calculated Properties
JChem
Acid pKa
2.5026002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.260858
LogD (pH = 7.4)
-2.2966597
Log P
-0.35419178
Molar Refractivity
43.1308
Polarizability
16.141558
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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