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January 28, 2026
C4H7N3
Datos Químicos de C4H7N3
ID
2758
Molecular Scaffold
gBX@@eJuT@@
Molecular Formula
C4H7N3
Elemental Composition %
C: 28.5714285714286%
H: 50%
O: 0%
N: 21.4285714285714%
Weight
97.1206
Programa de Cálculo
G16
SMILES
N[C@@H]1[C@H](C#N)NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N3/c5-1-4-3(6)2-7-4/h3-4,7H,2,6H2/t3-,4+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HXKTWWDKCYRKPN-DMTCNVIQSA-N