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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
39172
Molecular Scaffold
diV@@@RfuTsajjfdaX`_p`IF@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[N][C@@]2[C@H]1CCC=CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H13N/c1-2-4-7-6-9-8(7)5-3-1/h1,3,7-9H,2,4-6H2/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RNVPNXONQRWMNR-SFYZADRCSA-N