Geometry & MOs

Info

ID:	140005
PubChem CID:	52628726
Reduced:	N3O3C28H32 (1)
Stoich.:	A3B3C28D32 (1)
Weight, g/mol:	452.053435
ΔH_f, kcal/mol:	-33.82
Dipole, Da:	13.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.936800
Charge, e:	0

Chem-info

IUPAC name:

2-phenyl-4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methylsulfonylmethyl]-1,3-thiazole

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C[NH+]2CCC(CC2)NC(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)C5=CC=CO5

DOS

IR

Vibrations