Geometry & MOs

Info

ID:	85532
PubChem CID:	49876516
Reduced:	N2Cl3C10H10 (1)
Stoich.:	A2B3C10D10 (1)
Weight, g/mol:	639.171395
ΔH_f, kcal/mol:	54.73
Dipole, Da:	2.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750073
Charge, e:	-1

Chem-info

IUPAC name:

2-[4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate;chloride

Drug info:

PubChemData

Smile

C1CC(=N)N(C1)C2=C(C=CC=C2Cl)Cl.[Cl-]

DOS

IR

Vibrations