Geometry & MOs

Info

ID:	166030
PubChem CID:	74627809
Reduced:	BrFOS2N3H16C21 (1)
Stoich.:	ABCD2E3F16G21 (1)
Weight, g/mol:	399.191997
ΔH_f, kcal/mol:	59.56
Dipole, Da:	5.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807806
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC2=[N+](C(=CS2)C3=CC=C(S3)Br)N=CC4=CC=C(C=C4)F

DOS

IR

Vibrations