Molecule

ID:18368

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-2-8-4-3-5(6)7-8/h3-4H,2H2,1H3,(H2,6,7)
InChIKey
PZJGLURDALTFPQ-UHFFFAOYSA-N
Canonic Smiles
CCn1ccc(n1)N
Isomeric Smiles
n1c(ccn1CC)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.51681185
LogD (pH = 7.4)
0.52336127
Log P
0.5234454
Molar Refractivity
44.7239
Polarizability
11.870077
Polar Surface Area
43.84
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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