Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
79697
Molecular Scaffold
daVH@BAIfWJIfyjjjIIdJL`@
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@@H]1[C@@H]2N(C3)[C@H]3[C@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c8-5-3-2-1-7(2)4(5)6(3)9/h2-5,7-8H,1H2/t2-,3+,4+,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BAWGJSWZQZEGHD-MGCNEYSASA-N