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January 28, 2026
C6H11N3
Datos Químicos de C6H11N3
ID
61921
Molecular Scaffold
eO`BNZ`@
Molecular Formula
C6H11N3
Elemental Composition %
C: 30%
H: 55%
O: 0%
N: 15%
Weight
125.174
Programa de Cálculo
G16
SMILES
C[C@H]([C@@H]1NC1)NCC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H11N3/c1-5(6-4-9-6)8-3-2-7/h5-6,8-9H,3-4H2,1H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PUYAEFOXVZSOIP-PHDIDXHHSA-N