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January 28, 2026
C7H7N
Datos Químicos de C7H7N
ID
20195
Molecular Scaffold
daV@@@RieSBZnjjiRAQDfH@
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@H]12)=C[C@H]3N1[C@@H]2C=C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8N/c1-3-6-7-4-2-5(1)8(6)7/h1-8H/t5-,6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VNZPTRNPPUWITN-POBXSPIYSA-N