Molecule

ID:53068

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-6-4-5-2-3-7-8-5/h2-3,6H,4H2,1H3,(H,7,8)
InChIKey
FAFFFBUYETUJAQ-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccn[nH]1
Isomeric Smiles
N(Cc1[nH]ncc1)C
Calculated Properties
JChem
Acid pKa
13.010401
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.1282325
LogD (pH = 7.4)
-1.4986471
Log P
-0.24422024
Molar Refractivity
32.8709
Polarizability
12.339972
Polar Surface Area
40.71
Rotatable Bonds
2
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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