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January 28, 2026
C6H8N2
Datos Químicos de C6H8N2
ID
5745
Molecular Scaffold
dnE@@@qJUJfZZh@@
Molecular Formula
C6H8N2
Elemental Composition %
C: 37.5%
H: 50%
O: 0%
N: 12.5%
Weight
108.144
Programa de Cálculo
G16
SMILES
C[C@@H](C1)n2c1cnc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N2/c1-5-2-6-3-7-4-8(5)6/h3-5H,2H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KVNZYCLWUFOWNR-RXMQYKEDSA-N