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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
5650
Molecular Scaffold
daf@@@RfUrfzfYh@@
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
C(C=C1)c2c1[nH]cc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7N/c1-2-6-4-5-8-7(6)3-1/h1,3-5,8H,2H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FRAAHCCCMMITKW-UHFFFAOYSA-N