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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
85637
Molecular Scaffold
gKP@DiVj@@
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
N#CC(C[C@@H]1O)=C[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-3-4-1-5(8)6(9)2-4/h1,5-6,8-9H,2H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PGERPIMRQQXESO-RITPCOANSA-N