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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
133837
Molecular Scaffold
dae@@@YJU{B[jZj`AE@bHVLgYjD`
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
C[C@@]1(C2=C[N][C][CH]2)[N][CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N2/c1-7(5-9-7)6-2-3-8-4-6/h2,4-5,8-9H,1H3/t7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IOKSIBQAHAWZLR-SSDOTTSWSA-N