Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H7NO
Datos Químicos de C5H7NO
ID
2894
Molecular Scaffold
gKQ@@eKcUP@
Molecular Formula
C5H7NO
Elemental Composition %
C: 35.7142857142857%
H: 50%
O: 7.14285714285714%
N: 7.14285714285714%
Weight
97.1166
Programa de Cálculo
G16
SMILES
N#C[C@@H]1OCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h5H,1-3H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RZZIKHSWRWWPAN-RXMQYKEDSA-N