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January 28, 2026
C4H6N5
Datos Químicos de C4H6N5
ID
129996
Molecular Scaffold
dad`@@aFReUpfyjjX@_qGX
Molecular Formula
C4H6N5
Elemental Composition %
C: 26.6666666666667%
H: 40%
O: 0%
N: 33.3333333333333%
Weight
124.127
Programa de Cálculo
G16
SMILES
N[C@](C1)Nc2c1nn[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H7N5/c5-3-1-2-4(6-3)8-9-7-2/h3H,1,5H2,(H2,6,7,8,9)/t3-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SADPIFATDDITIH-VKHMYHEASA-N