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January 28, 2026
C6H7N
Datos Químicos de C6H7N
ID
3479
Molecular Scaffold
dff@@@RiXSBrbjjjj`TQDRj@@
Molecular Formula
C6H7N
Elemental Composition %
C: 42.8571428571429%
H: 50%
O: 0%
N: 7.14285714285714%
Weight
93.1286
Programa de Cálculo
G16
SMILES
C[C@]12N3[C@@H]4[C@H]3[C@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8N/c1-6-2-3(6)5-4(2)7(5)6/h2-5,7H,1H3/t2-,3+,4-,5+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XUHQXJIIOWMJRU-DPJOLKNXSA-N