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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
71648
Molecular Scaffold
davH@NAJYgFKjZnjjjjdVJhtz@@
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@@]1(C2)O[C@@H]3[C@@H]4N2[C@H]1[C@H]34
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-7-2-8-4-3(6(7)8)5(4)9-7/h3-6,8H,2H2,1H3/t3-,4+,5-,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HGPDIHJZNPRMGR-FHKSGDNWSA-N