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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
66838
Molecular Scaffold
dnV@@@RimLPbZfjjjbBPbSP@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@@]12N3[C@@]1(C)[C@H]1[C@@H]3C[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-4-3-5-6(4)8(7,2)9(5)7/h4-6,9H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PVLODLWPVMXADZ-PVFLNQBWSA-N