Geometry & MOs

Info

ID:	133950
PubChem CID:	51618815
Reduced:	OCl2N3C24H31 (1)
Stoich.:	AB2C3D24E31 (1)
Weight, g/mol:	382.170157
ΔH_f, kcal/mol:	-38.76
Dipole, Da:	4.63
IP(EA), eV:	-8.54(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CCCC1=CC=C(C=C1)[C@@H](C)NC(=O)CN2CCN(CC2)CC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations