Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
78619
Molecular Scaffold
dnfH@BAIfHfifjjlQYBP@
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
C[C@@]([C@@H]12)([C@@H]3O)N1[C@H]3C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8NO2/c1-6-4-3(8)2(5(6)9)7(4)6/h2,4-5,7,9H,1H3/t2-,4-,5-,6+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BFDAYRVVLCGRDG-LEURXZGWSA-N