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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
78855
Molecular Scaffold
dnV@@@RiVLPbjfjjjfAPdVPiR@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C[C@H]1[C@H]2N3[C@H]2[C@@]2(C)[C@@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12N/c1-3-4-6-8(4,2)7-5(3)9(6)7/h3-7,9H,1-2H3/t3-,4+,5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OMFNHFQKVRBIJZ-NTZPWTIWSA-N