Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
14909
Molecular Scaffold
gFq@@eJfuS@@
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]1OCCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c7-5-6-3-1-2-4-8-6/h1,3,6H,2,4H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FLPGMQMRCLGKRQ-LURJTMIESA-N