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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
51373
Molecular Scaffold
dfDH@@ReXSBJjjjJDdqE@@
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=CN[C@H]1[C@H]2[C@H]3O[C@H]3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-1-7-4-2-3(4)6-5(2)9-6/h1-6H,(H,7,8)/t2-,3+,4+,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ONHWLIRTCNPWSF-KGJVWPDLSA-N