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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
78417
Molecular Scaffold
daVH@DAIfwBifyjjjpiTY@@
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]1[C@@H]2C3)[C@H]1N2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-3-1-2-4-5(6(4)9)7(2)3/h2,4-6,9H,1H2/t2-,4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VEWJFWOFUHOKRJ-AUQNGVNTSA-N