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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
42531
Molecular Scaffold
divD@N@dfZ[JInEjjjdRX`@
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([C@]1(C2)NC1)[C@@]21OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-4-5(2-7-5)1-6(4)3-9-6/h7H,1-3H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LPRMCPUPUYBYLS-PHDIDXHHSA-N