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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
69714
Molecular Scaffold
daVD@DCdfUJf[fjjkLaJh@
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
C[C@]1([C@@H]2N3)O[C@H]1[C@H]2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-6-3-2(4(6)9-6)5(8)7-3/h2-4H,1H3,(H,7,8)/t2-,3+,4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MOUBLJSFZBFTKP-AMYPTYOASA-N