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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
49457
Molecular Scaffold
dnFH@LAJYbjfijiDUH@
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=C(C[C@H]12)O[C@H]1[C@H]2C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-5-1-3-4(2-8)6(3)9-5/h2-4,6-7H,1H2/t3-,4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTVZLICQUYKNHS-FKZODXBYSA-N