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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
23517
Molecular Scaffold
dav@@@RYepjZn[fjjjYEdIUFWP@
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/N=C1[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[C@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c9-8-7-5-2-1-3(2)6(7)4(1)5/h1-6,9H/t1-,2+,3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZUFLAPVKQQDHPM-PQRKRRIQSA-N