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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
19383
Molecular Scaffold
daVH@BAIfgJIjyjjjqIbj@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
O=C([C@@H]1[C@H]2C1)[C@@]21NC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c8-5-3-1-4(3)6(5)2-7-6/h3-4,7H,1-2H2/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HMGMBQPJKRIJPG-KODRXGBYSA-N