Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
46002
Molecular Scaffold
diVD@DCdfWXjxVijjFP@
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=C1NCC([C@@H]2OC2)=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-6-1-4(2-7-6)5-3-9-5/h1,5H,2-3H2,(H,7,8)/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NWCBAVXTXYSGLE-RXMQYKEDSA-N