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January 28, 2026
C6H6N2O
Datos Químicos de C6H6N2O
ID
54367
Molecular Scaffold
dff@@@RiXSBrbjjjj`TQDRj@@
Molecular Formula
C6H6N2O
Elemental Composition %
C: 40%
H: 40%
O: 6.66666666666667%
N: 13.3333333333333%
Weight
122.127
Programa de Cálculo
G16
SMILES
NC([C@]12N3[C@@H]4[C@H]3[C@H]2[C@H]14)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7N2O/c7-5(9)6-1-2(6)4-3(1)8(4)6/h1-4,8H,(H2,7,9)/t1-,2+,3-,4+,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XHDBOJNQGCXMNT-RVCMQHDLSA-N