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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
11266
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
N#CC(C1)=CC[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h1,6,8H,2-3H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
INGNFISUFNWHDC-LURJTMIESA-N