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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
62599
Molecular Scaffold
dnV@@@RimLPbZfjjjfAQDfHhr@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
CC1(C)[C@H]2N3[C@H]4[C@@H]1[C@@H]2[C@@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-8(2)4-3-5-6(4)9(5)7(3)8/h3-7,9H,1-2H3/t3-,4+,5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XBHVXWSMLSNOQT-BIVRFLNRSA-N