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January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
17029
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]1C2)[C@H]2[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c7-2-5-3-1-4(5)6(3)8/h3-6,8H,1H2/t3-,4+,5+,6-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VCSQDCUHEIDBGH-GUCUJZIJSA-N