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January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
78625
Molecular Scaffold
dnfH@DAIfHfifjjdqE@@
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@H]([C@]1([C@@H]2[C@@H]11)O)N2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c1-2-6(9)3-4(6)7(2)5(3)8/h2-4,9H,1H3/t2-,3+,4-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INMLPBCOMVYNDL-WQRQPLJSSA-N