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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
80270
Molecular Scaffold
dafH@DAIeZf[fijdJM@@
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
O[C@H]([C@@H]1C=C2)[C@H]1NC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-4-2-1-3-5(7-4)6(3)9/h1-3,5-6,9H,(H,7,8)/t3-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CBOFCSWPPWUDGA-PYWDMBMJSA-N