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January 28, 2026
C7H6N2
Datos Químicos de C7H6N2
ID
34085
Molecular Scaffold
dnf@@@RfUBJjZjfkDQRd@
Molecular Formula
C7H6N2
Elemental Composition %
C: 46.6666666666667%
H: 40%
O: 0%
N: 13.3333333333333%
Weight
118.139
Programa de Cálculo
G16
SMILES
N#C[C@@]1([C@H]23)N[C@H]2[C@H]3C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H6N2/c8-3-7-2-1-4-5(7)6(4)9-7/h1-2,4-6,9H/t4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KCGBKIILNNNTTM-AXMZGBSTSA-N