Geometry & MOs

Info

ID:	84436
PubChem CID:	49866433
Reduced:	BrSN3O5C14H18 (1)
Stoich.:	ABC3D5E14F18 (1)
Weight, g/mol:	388.131561
ΔH_f, kcal/mol:	-158.09
Dipole, Da:	3.22
IP(EA), eV:	-9.11(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

DOS

IR

Vibrations