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January 28, 2026
C5H7N
Datos Químicos de C5H7N
ID
708
Molecular Scaffold
dfF@@@ReXSBJjjjJDdqE@@
Molecular Formula
C5H7N
Elemental Composition %
C: 38.4615384615385%
H: 53.8461538461539%
O: 0%
N: 7.69230769230769%
Weight
81.1176
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@@H]3N[C@@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N/c1-2-3(1)5-4(2)6-5/h2-6H,1H2/t2-,3-,4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VVQHTUSPBYYGEH-AIHAYLRMSA-N