Geometry & MOs

Info

ID:	14002
PubChem CID:	401389
Reduced:	BrSN3O3C19H22 (1)
Stoich.:	ABC3D3E19F22 (1)
Weight, g/mol:	451.05653
ΔH_f, kcal/mol:	-74.46
Dipole, Da:	5.67
IP(EA), eV:	-8.49(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate;bromide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations