Geometry & MOs

Info

ID:	222807
PubChem CID:	85332582
Reduced:	ON5H28C29 (1)
Stoich.:	AB5C28D29 (1)
Weight, g/mol:	538.191977
ΔH_f, kcal/mol:	90.94
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.087658
Charge, e:	0

Chem-info

IUPAC name:

N-[2-hydroxy-5-[1-hydroxy-2-[[1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]amino]ethyl]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C=[N+](C4C3NC(NC4=O)N)CC5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations