Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
43335
Molecular Scaffold
divH@JAIegij{aZZjhleIir@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
O=C1C=C[C@@H]2N3[C@H]1[C@@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-6-2-1-4-3-5-7(6)8(4)5/h1-2,4-5,7-8H,3H2/t4-,5+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IUOCQRLOTNXDCB-BFHQHQDPSA-N