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January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
54366
Molecular Scaffold
dff@@@RiXSBrbjjji`TQEdIU@@
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
CC([C@@]12N3[C@@H]1[C@@H]1[C@H]3[C@H]12)=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c1-2(9)7-4-3-5(4)8(7)6(3)7/h3-6,8H,1H3/t3-,4+,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ALDYUVBILNAWCN-REQIZBSHSA-N