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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
112233
Molecular Scaffold
gKQ@@dsbuP@
Molecular Formula
C6H7NO2
Elemental Composition %
C: 37.5%
H: 43.75%
O: 12.5%
N: 6.25%
Weight
125.127
Programa de Cálculo
G16
SMILES
N#C[C@@H]([C@@H](CO)C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-2-5-4(3-8)1-6(5)9/h4-5,8H,1,3H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CWSIXVKIACWJNM-WHFBIAKZSA-N