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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
73529
Molecular Scaffold
daV@@@Ri]aLInjjjlAQBPOxPl[@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]12N(C3)[C@@H]1[C@@]3[CH]CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-8-4-2-3-6-5-9(8)7(6)8/h3,6-7,9H,2,4-5H2,1H3/t6-,7+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VBFVBWFGCGACPU-CSMHCCOUSA-N