Molecule

ID:34027

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c9-6-7-2-1-3-10-8(7)11-4-5-12/h1-3,12H,4-5H2,(H,10,11)
InChIKey
WSLQHHGQBZIPEU-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ncccc1C#N
Isomeric Smiles
c1(c(nccc1)NCCO)C#N
Calculated Properties
JChem
Acid pKa
15.576721
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.012553622
LogD (pH = 7.4)
-0.01121389
Log P
-0.011196777
Molar Refractivity
46.4223
Polarizability
16.718925
Polar Surface Area
68.94
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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