Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
19451
Molecular Scaffold
gGp@Di[GUjjRfP@
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=C[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N/c8-4-7-5-1-2-6(7)3-5/h1-2,5-7H,3H2/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXRRDCWSZPFKIL-WDSKDSINSA-N