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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
79598
Molecular Scaffold
dfF@@@RiXqBJjjjpDbJ@@
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]([C@@H]12)[C@@H]2N(C2)[C@@]12C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-2-6-1-7(6)4-3(6)5(4)9/h2-5,7,9H,1H2/t3-,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QNSUKFATHAQVTA-ZXXMMSQZSA-N