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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
54735
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
NC([C@H]1[C@H]2[C@H]3O[C@H]3[C@@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c7-6(8)3-1-2(3)5-4(1)9-5/h1-5H,(H2,7,8)/t1-,2+,3+,4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PTHBISSCZZWCFV-FOJGRBBPSA-N