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January 28, 2026
C2H6N7
Datos Químicos de C2H6N7
ID
129581
Molecular Scaffold
gKR@AEdiVf@@
Molecular Formula
C2H6N7
Elemental Composition %
C: 13.3333333333333%
H: 40%
O: 0%
N: 46.6666666666667%
Weight
128.119
Programa de Cálculo
G16
SMILES
NC(Nc1nnn[nH]1)=[NH2]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C2H6N7/c3-1(4)5-2-6-8-9-7-2/h3-4H2,(H2,5,6,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YTUPEMVJRQFHRU-UHFFFAOYSA-N