Geometry & MOs

Info

ID:	39735
PubChem CID:	8142095
Reduced:	N3O3C21H26 (1)
Stoich.:	A3B3C21D26 (1)
Weight, g/mol:	367.189592
ΔH_f, kcal/mol:	-44.64
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755320
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)/C=C/C3=CC=CO3)C

DOS

IR

Vibrations