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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38519
Molecular Scaffold
div@@@rRJEIBrnFjjjbBPbUPG|HVM`
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N(C2)[C@@H]3[C@@]2[CH]CC[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-2-6-4-9-5-7(3-1)8(6)9/h2,6-9H,1,3-5H2/t6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JFZUNTUMCRRFQO-GJMOJQLCSA-N