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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
24315
Molecular Scaffold
diu@@@IJfYsbZajjjh`dIIdAAQbXRM`
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
C([C@H]1CC2)[C@]3N1[C@@]2[N][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12N2/c1-2-7-8-4-6-3-5(1)9(6)7/h4-9H,1-3H2/t5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KNGAJDMPMKAOLP-XVMARJQXSA-N