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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
69749
Molecular Scaffold
daVH@BAIfwBifyjjjqDRZ@@
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@]12[C@H](C(C3)=O)N3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-7-2-5(7)8-3-4(9)6(7)8/h5-6,8H,2-3H2,1H3/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MPBKRQUXOSKLKK-VQVTYTSYSA-N