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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
17719
Molecular Scaffold
dav@@@rRJEHRUaMuUUTtBaIBeP@
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
C1N2[C@@H]3[C@@]11C=C[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N/c1-2-7-3-8-5(7)4(1)6(7)8/h1-2,4-6,8H,3H2/t4-,5+,6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RWZXHJJVLXVDOY-UMRXKNAASA-N