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January 28, 2026
C8H9N
Datos Químicos de C8H9N
ID
37209
Molecular Scaffold
diN@@@ReYxPjknFjjjihbKHRj`_pfXv@
Molecular Formula
C8H9N
Elemental Composition %
C: 44.4444444444444%
H: 50%
O: 0%
N: 5.55555555555556%
Weight
119.166
Programa de Cálculo
G16
SMILES
C([CH]1)[C@H]2[C@H]3[C@@]1[C@H]1N[C@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10N/c1-2-4-5-3(1)6(5)8-7(4)9-8/h2-9H,1H2/t3-,4+,5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QZKLMHRVKMWFFC-NTZPWTIWSA-N