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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
54783
Molecular Scaffold
gGq@@eLhzuUJbR@
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
NC([C@@H]1[C@@H]2O[C@H]1C=C2)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-6(8)5-3-1-2-4(5)9-3/h1-5H,(H2,7,8)/t3-,4-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NLBGIVPWTLSAHQ-QWWZWVQMSA-N