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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
58722
Molecular Scaffold
dff@@@RiXSBrbjjjj`TQDRj@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC(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/C8H12N/c1-3(2)8-4-5(8)7-6(4)9(7)8/h3-7,9H,1-2H3/t4-,5+,6-,7+,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YNVMNOPHVFHLNC-HDHNGLDHSA-N