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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
14313
Molecular Scaffold
dafH@LCIEEBUMuMURHjPOxPlk@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
N=C1O[C@@H](CC2)[C@]2[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO/c7-6-3-4-1-2-5(4)8-6/h3-5,7H,1-2H2/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QCNPCAIMMQTDII-UHNVWZDZSA-N