Geometry & MOs

Info

ID:	165091
PubChem CID:	74499342
Reduced:	O3N4C27H31 (1)
Stoich.:	A3B4C27D31 (1)
Weight, g/mol:	332.152478
ΔH_f, kcal/mol:	-53.37
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.954482
Charge, e:	0

Chem-info

IUPAC name:

3-(4-cyanophenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

COC(=O)C1CC(=O)N(C12CC[NH+](CC2)CC3=CC=CN3C4=CC=CC=N4)CC5=CC=CC=C5

DOS

IR

Vibrations