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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
78841
Molecular Scaffold
dfF@@@RiXSBJjjjHEDQD`@
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[C@@H]1[C@H]2[C@@H](C=O)N3[C@@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-1-2-3-4-5(6(3)9)7(2)4/h1-7,9H/t2-,3-,4-,5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZDLVFSDIGHNGPJ-UKFBFLRUSA-N