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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
16087
Molecular Scaffold
gGp@Di[Dujjb`@
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
N#C[C@]1(C2)[C@@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N/c8-5-7-3-1-2-6(7)4-7/h1-2,6H,3-4H2/t6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WQJHBIPINMZAPJ-BQBZGAKWSA-N