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January 28, 2026
C7H8N2
Datos Químicos de C7H8N2
ID
71046
Molecular Scaffold
dau@@@qJYdfKjZnjjjjhRPiRY@a@RL@
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@]12N[C@]3[N][C@H]4[C@@H]2[C@H]4[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10N2/c1-7-3-2-4(7)6(9-7)8-5(2)3/h2-6,8-9H,1H3/t2-,3-,4+,5+,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KJAITSHQNIWCHC-QQHYIUTGSA-N