Geometry & MOs

Info

ID:	143986
PubChem CID:	53292430
Reduced:	BrFSN3O3H16C18 (1)
Stoich.:	ABCD3E3F16G18 (1)
Weight, g/mol:	536.106236
ΔH_f, kcal/mol:	-52.81
Dipole, Da:	6.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.809740
Charge, e:	1

Chem-info

IUPAC name:

4-cyano-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]-3-methyl-N-phenylthiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=C(C=C(C=C1)Br)F)SC2=[N+](NOC2=O)C3=CC=CC=C3

DOS

IR

Vibrations