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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
40372
Molecular Scaffold
diN@@@RfUhSJinFjjjhhbKIR@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C(C1)C1[C@@]12N[C@H]1[C@@H]1[C@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-4(1)8-6-3-5(6)7(8)9-8/h4-7,9H,1-3H2/t5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PAASNDLABZCABM-RULNZFCNSA-N