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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
39529
Molecular Scaffold
din@@@RigXSJqj[ajjZjfAPdVRdt@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
C1C=C[C@@]23N4[C@H]3[C@@H]3[C@@]12[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8N/c1-2-7-4-5(7)9-6(4)8(7,9)3-1/h1,3-6,9H,2H2/t4-,5-,6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWUJBZHLZCWUIQ-YQXRAVKXSA-N