Molecule

ID:17843

General Information
Structure
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-4-3-5(6)7-8(4)2/h3H,1-2H3,(H2,6,7)
InChIKey
YGRLFMMSIGPOOI-UHFFFAOYSA-N
Canonic Smiles
Nc1nn(c(c1)C)C
Isomeric Smiles
c1(n(nc(c1)N)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.3460985
LogD (pH = 7.4)
0.36593986
Log P
0.36619878
Molar Refractivity
45.125
Polarizability
11.793109
Polar Surface Area
43.84
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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