Geometry & MOs

Info

ID:	39734
PubChem CID:	8142085
Reduced:	FOSN2C16H17 (1)
Stoich.:	ABCD2E16F17 (1)
Weight, g/mol:	368.197417
ΔH_f, kcal/mol:	-57.29
Dipole, Da:	5.56
IP(EA), eV:	-8.9(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(2,3-dimethylphenyl)-2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC(=N2)NC(=O)CC3=CC=CC=C3F

DOS

IR

Vibrations