Geometry & MOs

Info

ID:	139605
PubChem CID:	52569977
Reduced:	SN3O3C21H21 (1)
Stoich.:	AB3C3D21E21 (1)
Weight, g/mol:	437.16234
ΔH_f, kcal/mol:	-75.09
Dipole, Da:	4.97
IP(EA), eV:	-8.91(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propyl]urea

Drug info:

PubChemData

Smile

CC(=O)C1=CC=CC=C1NC(=O)CCCSC2=NC3=CC=CC=C3C(=O)N2C

DOS

IR

Vibrations