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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
71036
Molecular Scaffold
dav@@@RimPdhfkjjjjHEBRE@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
O[C@@]1(C2)[C@H]3N4[C@@H]1[C@]23CC4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H10NO/c9-7-3-6-1-2-8(4(6)7)5(6)7/h4-5,8-9H,1-3H2/t4-,5+,6-,7-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MWINCBNRCVAULD-WBVMZDTFSA-N