Molecule

ID:90476

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-2-4-3-7-8-5(4)6/h3H,2H2,1H3,(H3,6,7,8)
InChIKey
RDCODVKTTJWFAR-UHFFFAOYSA-N
Canonic Smiles
CCc1c[nH]nc1N
Isomeric Smiles
n1c(c(c[nH]1)CC)N
Calculated Properties
JChem
Acid pKa
17.48712
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9912524
LogD (pH = 7.4)
1.000828
Log P
1.0009514
Molar Refractivity
34.4015
Polarizability
11.873324
Polar Surface Area
54.7
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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