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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
14413
Molecular Scaffold
dnfH@BAIfhfifjjlRYFP@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
C[C@@]12[C@@H]3N[C@H]1[C@H]2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c1-6-2-3(8)5(6)7-4(2)6/h2,4-5,7H,1H3/t2-,4-,5+,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OMJIIZMEOUTRPA-KBCXORAVSA-N