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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
71028
Molecular Scaffold
dav@@@RimPdhfkjjjjHEBRE@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@@H]3N4[C@H]1[C@@]23CC4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-7-4-8-2-3-9(5(7)8)6(7)8/h5-6,9H,2-4H2,1H3/t5-,6+,7-,8+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HOHBPWIIYJLIMI-KVFPUHGPSA-N