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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
90059
Molecular Scaffold
daVH@BCHhiCaYSuUUXbrU@@
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](C1)[C@H]2[C@@]11N[C@@H]2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-2-1-6-3(2)4(7-6)5(6)9/h2-4,7-8H,1H2/t2-,3+,4+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MTFQZZOMUBGPMH-SHPLCBCASA-N