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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
37393
Molecular Scaffold
diN@@@Rigdrn[fFjjjjhRPhrz@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1N2[C@@H](C3)[C@H](C4)[C@@H]3[C@H]4[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-5-4-2-7(5)9-3-8(9)6(1)4/h4-8H,1-3H2/t4-,5-,6+,7+,8-,9?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SWCSQOKTGLAWMR-CWYGWPLMSA-N