Molecule

ID:77200

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-8-4-7-3-5(8)2-6/h3-4H,2,6H2,1H3
InChIKey
PYAQTQXFMQWCHQ-UHFFFAOYSA-N
Canonic Smiles
Cn1cncc1CN
Isomeric Smiles
n1cn(c(c1)CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.8391957
LogD (pH = 7.4)
-2.1957242
Log P
-0.87577856
Molar Refractivity
32.2604
Polarizability
12.265458
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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