Geometry & MOs

Info

ID:	175572
PubChem CID:	75923260
Reduced:	SN3O3C21H28 (1)
Stoich.:	AB3C3D21E28 (1)
Weight, g/mol:	328.215078
ΔH_f, kcal/mol:	-70.02
Dipole, Da:	5.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.073638
Charge, e:	2

Chem-info

IUPAC name:

(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-[(3-phenoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)CC2=CC=CS2)CNC(=O)NCC3=CC4=C(C=C3)OCCO4

DOS

IR

Vibrations