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January 28, 2026
C5H9N
Datos Químicos de C5H9N
ID
318
Molecular Scaffold
gJx@@eRccUT@@
Molecular Formula
C5H9N
Elemental Composition %
C: 33.3333333333333%
H: 60%
O: 0%
N: 6.66666666666667%
Weight
83.1335
Programa de Cálculo
G16
SMILES
CC1(C2)CN2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H9N/c1-5-2-6(3-5)4-5/h2-4H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HTDOXYNEFWVHBW-UHFFFAOYSA-N