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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
19490
Molecular Scaffold
gGp@Di[DujjRQP@
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@@H]1[C@@H]2C=CC[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N/c8-4-7-5-2-1-3-6(5)7/h1-2,5-7H,3H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QILYTHXCYSIUJO-RRKCRQDMSA-N