Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO
Datos Químicos de C6H7NO
ID
16549
Molecular Scaffold
dafH@LAJVVf[jZfdRM@@
Molecular Formula
C6H7NO
Elemental Composition %
C: 40%
H: 46.6666666666667%
O: 6.66666666666667%
N: 6.66666666666667%
Weight
109.128
Programa de Cálculo
G16
SMILES
C1[C@H]2OC=N[C@@H]1C=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO/c1-2-6-3-5(1)7-4-8-6/h1-2,4-6H,3H2/t5-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZTDAPDOUCSOOAT-RITPCOANSA-N