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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
74605
Molecular Scaffold
daU@@@YJeVDijzjijHIBRT`_pfXr@
Molecular Formula
C7H8N2
Elemental Composition %
C: 41.1764705882353%
H: 47.0588235294118%
O: 0%
N: 11.7647058823529%
Weight
120.155
Programa de Cálculo
G16
SMILES
CC1=C[C@@H]2N3[C@@H]2[C@@H]1[N][CH]3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-4-2-5-7-6(4)8-3-9(5)7/h2-3,5-9H,1H3/t5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QLCCXIFKSOBWMG-FSDSQADBSA-N