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January 28, 2026
C5H6N2O2
Datos Químicos de C5H6N2O2
ID
83077
Molecular Scaffold
gGt@Adi[DujjaP@
Molecular Formula
C5H6N2O2
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 13.3333333333333%
N: 13.3333333333333%
Weight
126.115
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@]2(C=O)N=CN[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N2O2/c8-1-5-3(4(5)9)6-2-7-5/h1-4,9H,(H,6,7)/t3-,4+,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IDIPHRCRTWRPKI-VPENINKCSA-N