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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
39560
Molecular Scaffold
diu@@@qJUUpbkaZjjeBeP@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1C=C[C@H]2N3C=NC[C@@]123
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-2-6-7(3-1)4-8-5-9(6)7/h1-2,5-6H,3-4H2/t6-,7+,9?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WURQCIIYRQDQJC-PMDVUHRTSA-N