Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H7NO2
Datos Químicos de C6H7NO2
ID
107780
Molecular Scaffold
dnfH@DAIfHjifjjdJU@@
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
OC[C@]1([C@@H]2N3[C@@H]2C1)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H7NO2/c8-2-6-1-3-4(6)7(3)5(6)9/h3-4,8H,1-2H2/t3-,4-,6-,7?/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BLCYMPHQLNNHMN-AKMUPODWSA-N