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January 28, 2026
C5H7N3O
Datos Químicos de C5H7N3O
ID
45021
Molecular Scaffold
diWH@DxPRYYjZaZjZdrT`@
Molecular Formula
C5H7N3O
Elemental Composition %
C: 31.25%
H: 43.75%
O: 6.25%
N: 18.75%
Weight
125.131
Programa de Cálculo
G16
SMILES
N=C(N[C@@H]1[C@H]2C1)NC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7N3O/c6-5-7-3-1-2(3)4(9)8-5/h2-3H,1H2,(H3,6,7,8,9)/t2-,3+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KCYHJYYSPDUVJT-GBXIJSLDSA-N