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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
42577
Molecular Scaffold
diNH@FAIfYKjEnXVjjjfRYBcKdJ@
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
O=C1[C@H](C2)[C@@H]3[C@H]2N2[C@H]1[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-7-2-1-3-4(2)5-6(7)8(3)5/h2-6,8H,1H2/t2-,3+,4+,5+,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KQPTWTHISKIJNL-URLGYRAOSA-N