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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
41570
Molecular Scaffold
divH@JAJ[mPbkajjfhhVPiT@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C1O[C@@H]2[C@H](C=CC3)N3[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-2-5-7-6(4-9-7)8(5)3-1/h1-2,5-8H,3-4H2/t5-,6+,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LMQTWLQEZNFZEU-RRKCRQDMSA-N