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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
71198
Molecular Scaffold
dfF@@@RiXSBJjjjpEDQ@@
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@](C1)([C@H]2N1[C@@H]21)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-1-3-4-5-6(3,9)2-7(4)5/h1,3-5,7,9H,2H2/t3-,4-,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BCOAYMDXDZRJEI-ZXXMMSQZSA-N