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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
110479
Molecular Scaffold
dnV@@@RieJplXfjjjfAPdVPdt@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CO[C@@H]1[C@H]2N3[C@@H]1[C@@H]1[C@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c1-9-7-5-2-3-4(2)8(5)6(3)7/h2-8H,1H3/t2-,3+,4-,5-,6-,7-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
TUCGCCYAQCTQRS-IPQSZEQASA-N