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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
110430
Molecular Scaffold
dnfH@BAIfHfifjjbQYBSP@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CC[C@@H]([C@@H]12)[C@H]3N1[C@@H]2C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-3-4-6-7(9)5(3)8(4)6/h3-6,8H,2H2,1H3/t3-,4+,5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CYPKGXKWTKFUAP-JGWLITMVSA-N