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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
71483
Molecular Scaffold
dfF@@@RiXSBJjjjPED@
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@](C1)(C2)[C@H]3N2[C@]13C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-3-5-1-6(9)2-7(5)4(5)6/h3-4,7,9H,1-2H2/t4-,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZEDMOBZBJIHFPP-HSUXUTPPSA-N