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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
54583
Molecular Scaffold
dfF@@@RfTsJJjjjrEbj@@
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
OC([C@]12N[C@@H]3[C@H]1[C@H]2C3)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-5(9)6-2-1-3(7-6)4(2)6/h2-4,7H,1H2,(H,8,9)/t2-,3-,4+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UGHJWHLSRWZOSY-RFPGKLGKSA-N