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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
25033
Molecular Scaffold
diVD@LADfUxjxVjjX@@
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=C1OC(C2CC2)=CN1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-7-3-5(9-6)4-1-2-4/h3-4H,1-2H2,(H,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QPCMFBGZIACMOX-UHFFFAOYSA-N