Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
44031
Molecular Scaffold
diNH@BAIfnrjza[fjjjbQEJWH@
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=C(C1)[C@]2(C3)N4[C@@H]3[C@]12C4
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H8NO/c9-5-2-6-3-8-4(6)1-7(5,6)8/h4,8H,1-3H2/t4-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJNSAYXHCBOEDU-QTSITTDLSA-N