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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
79440
Molecular Scaffold
daVD@F@dfYbzfkfjjhdVJit@
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
CN([C@@H]1[C@H]2O[C@H]11)[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-7-2-4(8)6-3(7)5(2)9-6/h2-3,5-6H,1H3/t2-,3-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FQOLBWDPTNHMFN-ZUQQKMDMSA-N