Molecule

ID:34689

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKey
NTYJJOPFIAHURM-UHFFFAOYSA-N
Canonic Smiles
NCCc1c[nH]cn1
Isomeric Smiles
n1c(c[nH]c1)CCN
Calculated Properties
JChem
LogD (pH = 7.4)
-2.71
LogD (pH = 5.5)
-4.29
Log P
-0.70
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.43
Polar Surface Area
54.70
Polarizability
12.08
Molar Refractivity
31.66
LOG S
-0.09
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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