Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
45034
Molecular Scaffold
diVD@B@TfYtj[fjiiDUH@
Molecular Formula
C6H7NO2
Elemental Composition %
C: 37.5%
H: 43.75%
O: 12.5%
N: 6.25%
Weight
125.127
Programa de Cálculo
G16
SMILES
O=C(C[C@H]1N[C@@H]11)CC1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-3-1-4-6(7-4)5(9)2-3/h4,6-7H,1-2H2/t4-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BFDIXRDSOBPNSV-UJURSFKZSA-N