Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
37115
Molecular Scaffold
diNH@JAJUgaLHjxZjijbaILaH@
Molecular Formula
C7H7NO
Elemental Composition %
C: 43.75%
H: 43.75%
O: 6.25%
N: 6.25%
Weight
121.139
Programa de Cálculo
G16
SMILES
C1C=C[C@]23N[C@@]12[C@H]1O[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c1-2-6-4-5(9-4)7(6,3-1)8-6/h1-2,4-5,8H,3H2/t4-,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YHTUZJYIIZYCIV-BNHYGAARSA-N