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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41304
Molecular Scaffold
diNH@JAJ[eSBinxZjjjjaXbeKd@
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](C1)[C@@H]23)N2[C@@]11[C@H]3OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-4-2-8-5(4)6-7(1,8)3-9-6/h4-6,8H,1-3H2/t4-,5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CDJFGBNFHBEKFC-JWXFUTCRSA-N