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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
71078
Molecular Scaffold
dnfH@DAIfHjifjjhr@@
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([C@@]2(C)[C@H]3C1)N2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-6-3-4-5(9)8(6)7(4,6)2/h4H,3H2,1-2H3/t4-,6+,7-,8?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ISYFGAQCSYZAMZ-RQFJETTJSA-N