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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
38009
Molecular Scaffold
diNH@LAJYUPjynXZZjjjRDjcKd@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C1[C@@H]2N=C3O[C@H]4[C@@H]3[C@@H]2[C@H]14
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-4-3(1)8-7-5(4)6(2)9-7/h2-6H,1H2/t2-,3-,4+,5+,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VFTZADUSWRVZHM-YJRYQGEOSA-N