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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
74716
Molecular Scaffold
dnFH@BAIfhfZjjD`OxPd[@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
N[C@@]([C@@]1(C2)O)[N][C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8N2O2/c6-4-5(9)1-2(7-4)3(5)8/h2,4,7,9H,1,6H2/t2-,4+,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IXRBEDPTDDUHJD-ZBCLXGQLSA-N