Geometry & MOs

Info

ID:	194074
PubChem CID:	78478242
Reduced:	FN6C23H30 (1)
Stoich.:	AB6C23D30 (1)
Weight, g/mol:	231.065734
ΔH_f, kcal/mol:	68.18
Dipole, Da:	5.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.141143
Charge, e:	-1

Chem-info

IUPAC name:

4-oxo-4-(3-phenylprop-2-enoxy)but-2-enoate

Drug info:

PubChemData

Smile

CCC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2)[NH+]3CCN(CC3)C4=CC=CC=C4F

DOS

IR

Vibrations