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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
73820
Molecular Scaffold
dnf@@@RieJrbZjjd`TQIT@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC1=C(C)[C@H]2N3[C@@H]1[C@@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-4-5(2)8-6-3-9(8)7(4)6/h6-9H,3H2,1-2H3/t7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OEHXZEBMLBCEQB-YUMQZZPRSA-N