Geometry & MOs

Info

ID:	133888
PubChem CID:	51609256
Reduced:	BrSN3O3C15H17 (1)
Stoich.:	ABC3D3E15F17 (1)
Weight, g/mol:	408.141559
ΔH_f, kcal/mol:	7.04
Dipole, Da:	10.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764161
Charge, e:	1

Chem-info

IUPAC name:

methyl-[(3-methylthiophen-2-yl)methyl]-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C[NH+](C)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Br

DOS

IR

Vibrations