Geometry & MOs

Info

ID:	143989
PubChem CID:	53292522
Reduced:	BrSN3O3C13H15 (1)
Stoich.:	ABC3D3E13F15 (1)
Weight, g/mol:	415.083806
ΔH_f, kcal/mol:	-45.25
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770913
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(3-carboxyanilino)-1-oxopropan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1Br)SC2=[N+](NOC2=O)C

DOS

IR

Vibrations