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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
74015
Molecular Scaffold
dafD@DBdfVrYnZjjSDtABEcX
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
C[C@@]([C@]1[C@H]2OC1)NC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H9NO2/c1-3-4-2-9-5(4)6(8)7-3/h3-5H,2H2,1H3,(H,7,8)/t3-,4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VORLNTHBEYKUCZ-UOWFLXDJSA-N