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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
22795
Molecular Scaffold
daFH@BAIf]nZZX@@
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/N=C(C=CCC1)/C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-4-2-1-3-5(6)7-9/h1,3,9H,2,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KIQSVNZETOGIMM-UHFFFAOYSA-N