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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
20223
Molecular Scaffold
dav@@@rRJEIbUaMuUUTlBaILQJh@
Molecular Formula
C7H7N
Elemental Composition %
C: 46.6666666666667%
H: 46.6666666666667%
O: 0%
N: 6.66666666666667%
Weight
105.14
Programa de Cálculo
G16
SMILES
C1=C[C@@H]([C@H]23)[C@H]4N2[C@@H]3[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N/c1-2-4-5-3(1)6-7(4)8(5)6/h1-8H/t3-,4+,5+,6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWYAYLJYISNVAH-OUXNELDQSA-N