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January 28, 2026
C5H6N2NCH3
Datos Químicos de C5H6N2NCH3
ID
127392
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H6N2NCH3
Elemental Composition %
C: 33.3333333333333%
H: 50%
O: 0%
N: 16.6666666666667%
Weight
123.158
Programa de Cálculo
G16
SMILES
[CH2]c1c([CH2])[nH]nc1.[CH3].[N]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2.CH3.H3N/c1-4-3-6-7-5(4)2;;/h3H,1-2H2,(H,6,7);2*1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KXGKEWXTNDNUFU-UHFFFAOYSA-N