Molecule

ID:75949

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3
InChIKey
YSEAGFBRAQOCFM-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(nc1)CN
Isomeric Smiles
n1(cc(nc1)CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.4277956
LogD (pH = 7.4)
-1.8875661
Log P
-0.71430784
Molar Refractivity
31.8607
Polarizability
12.265514
Polar Surface Area
43.84
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
No Data Available
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Molecule Details
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References
Bioactivity
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