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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
90791
Molecular Scaffold
daVH@DAIf_BIfyjjjsHRZ@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C[C@@H](C[C@@H]1[C@H]2[C@H]11)N2C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-3-2-4-5-6(4)8(3)7(5)9/h3-6H,2H2,1H3/t3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CISMXCADEGBMRK-BXKVDMCESA-N