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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
67239
Molecular Scaffold
gJp@DiUlVjih@
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@@H]([C@H]1C(C=O)=C2)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-5-4-3(2-8)1-6(4,5)9/h1-2,4-5,9H,7H2/t4-,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SHTLQRDJDAPCQW-JKUQZMGJSA-N