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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
107999
Molecular Scaffold
dnV@@@RimLPbZfjjjjBPdVPd@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC[C@@]1(C2)[C@@H]3[C@H]2N2[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-2-8-3-4-5(8)6-7(8)9(4)6/h4-7,9H,2-3H2,1H3/t4-,5+,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KMCBWQFSHNJCDI-BZCSJUTBSA-N