Geometry & MOs

Info

ID:	167961
PubChem CID:	74906293
Reduced:	ClN3O3C18H19 (1)
Stoich.:	AB3C3D18E19 (1)
Weight, g/mol:	562.22162
ΔH_f, kcal/mol:	-65.33
Dipole, Da:	0.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760818
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=[N+](C(=O)C=C2C1C(=O)N(N2)C3=CC=C(C=C3)Cl)CC4CCCO4

DOS

IR

Vibrations