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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
90819
Molecular Scaffold
davH@FAJYWJIjynjjjihVHeTZ]@@
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]1O[C@@H]2[C@H]3N4[C@@H]2[C@H]4[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-3-4-6-7(9-2)5(3)8(4)6/h2-8H,1H3/t2-,3+,4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BSTXZJJSXFROLN-IPQSZEQASA-N