Geometry & MOs

Info

ID:	164729
PubChem CID:	74443928
Reduced:	O3N5C22H30 (1)
Stoich.:	A3B5C22D30 (1)
Weight, g/mol:	403.230943
ΔH_f, kcal/mol:	-76.47
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854504
Charge, e:	1

Chem-info

IUPAC name:

N-(2,5-difluorophenyl)-2-[4-(4-ethylpiperazin-4-ium-1-yl)-2-methylanilino]propanamide

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)CC2=NC3=[N+](C(=O)N(C(=O)C3N2CC4=CC=CC(=C4)C)C)C

DOS

IR

Vibrations