Molecule

ID:17846

General Information
Structure
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-2-8-4-5(6)3-7-8/h3-4H,2,6H2,1H3
InChIKey
HENLKZLWIDJRSC-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(cn1)N
Isomeric Smiles
n1n(cc(c1)N)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.07105136
LogD (pH = 7.4)
-0.071012616
Log P
-0.071012124
Molar Refractivity
44.4104
Polarizability
11.878042
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
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Molecule Details
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References
Bioactivity
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