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January 28, 2026
C7H8NOH
Datos Químicos de C7H8NOH
ID
78680
Molecular Scaffold
dnfH@FAIf|KJifjjlQDj`OxaL@
Molecular Formula
C7H8NOH
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]2N(C)[C@@H]1[C@@]21)C1=O.[H]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO.H2/c1-7-4-3(6(7)9)5(7)8(4)2;/h3-5H,1-2H3;1H/t3-,4-,5-,7+;/m1./s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SLIQVGBZHQDHDD-FENOFPAQSA-N