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January 28, 2026
C6H7N
Datos Químicos de C6H7N
ID
3629
Molecular Scaffold
dnV@@@RiVDJbZfjjjfAQDQRdt@
Molecular Formula
C6H7N
Elemental Composition %
C: 42.8571428571429%
H: 50%
O: 0%
N: 7.14285714285714%
Weight
93.1286
Programa de Cálculo
G16
SMILES
C1N2[C@@H]3[C@H]2[C@H]2[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N/c1-2-3-4(2)6-5(3)7(1)6/h2-7H,1H2/t2-,3+,4-,5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XWFNLUNPLREBTL-CIEHRQHRSA-N