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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
123700
Molecular Scaffold
diuH@NDDifWJinFfjZdRU@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
C([C@@H]12)[C@H]2Oc2c1[nH]nc2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6N2O/c1-3-4(1)9-5-2-7-8-6(3)5/h2-4H,1H2,(H,7,8)/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WRVSCBTWBWHDSO-IUYQGCFVSA-N