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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
123571
Molecular Scaffold
diu@@@aJVvpf{afjiiJWH@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C1[C@@H]2c3n[nH]cc3C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-4-2-6(4)7-5(1)3-8-9-7/h3-4,6H,1-2H2,(H,8,9)/t4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BQZHSMGZORHVAR-XINAWCOVSA-N