Geometry & MOs

Info

ID:	13851
PubChem CID:	399359
Reduced:	BrSN2O4C23H29 (1)
Stoich.:	ABC2D4E23F29 (1)
Weight, g/mol:	508.10314
ΔH_f, kcal/mol:	-160.81
Dipole, Da:	11.43
IP(EA), eV:	-7.71(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-[[2-(5-pyridin-1-ium-1-ylpentanoylsulfanyl)benzoyl]amino]pentanoic acid;bromide

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2.[Br-]

DOS

IR

Vibrations