Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C7H7NO
Datos Químicos de C7H7NO
ID
84530
Molecular Scaffold
gGp@Di[DujjRQP@
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
N#C[C@@H]([C@@H]12)[C@@H]2C=C[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H7NO/c8-3-5-4-1-2-6(9)7(4)5/h1-2,4-7,9H/t4-,5-,6-,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
COTSTVXQCYJYOK-AXMZGBSTSA-N