Molecule

ID:42594

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-11(2)7-3-4-10-8(12)6(7)5-9/h3-4H,1-2H3,(H,10,12)
InChIKey
HLCZCBPPRBHVIE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]ccc1N(C)C
Isomeric Smiles
c1c[nH]c(=O)c(c1N(C)C)C#N
Calculated Properties
JChem
Acid pKa
7.4274945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39704683
LogD (pH = 7.4)
-0.6351978
Log P
-0.3918456
Molar Refractivity
46.718
Polarizability
16.463562
Polar Surface Area
56.13
Rotatable Bonds
1
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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