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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
70138
Molecular Scaffold
dafH@DAIeffkfjfdqU@@
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@](C1)([C@@H]1C=CN1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-6(9)3-4(6)1-2-7-5/h1-2,4,9H,3H2,(H,7,8)/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LFQZSQQOSSUAGE-INEUFUBQSA-N