Molecule

ID:17622

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3,6H2
InChIKey
YCIRHAGYEUJTFH-UHFFFAOYSA-N
Canonic Smiles
NCCn1cncc1
Isomeric Smiles
n1(CCN)ccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.25303
LogD (pH = 7.4)
-3.0010245
Log P
-0.71853197
Molar Refractivity
31.8593
Polarizability
12.268504
Polar Surface Area
43.84
Rotatable Bonds
2
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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