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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
8052
Molecular Scaffold
gJp@DjTZj`@
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#C[C@H]([C@H](C1)C2)[C@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c7-3-5-4-1-6(5,8)2-4/h4-5,8H,1-2H2/t4?,5-,6?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WHRSAFCVBHQEHZ-INWUZDNDSA-N