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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
23249
Molecular Scaffold
dafH@BAIf^f[ffjdiM@@
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@@H](C1)[C@@H]1C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5-2-3-1-4(3)6(5)7-9/h3-4,9H,1-2H2/t3-,4+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ROITWHWHISNIIQ-IUYQGCFVSA-N