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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
91084
Molecular Scaffold
daV@@@Re[aBinjjjbbHlePG|HVU`
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O[C@@H](C1)[C@]2[C@@H]1[C@H]1N[C@H]1[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-6-2-4-3(6)1-5-7(4)8-5/h1,3-9H,2H2/t3-,4+,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZQVRJWPWRJQUJJ-JAIWFUSLSA-N