Geometry & MOs

Info

ID:	14054
PubChem CID:	402933
Reduced:	SN3O3C22H28 (1)
Stoich.:	AB3C3D22E28 (1)
Weight, g/mol:	414.185138
ΔH_f, kcal/mol:	-88.61
Dipole, Da:	2.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.953466
Charge, e:	1

Chem-info

IUPAC name:

S-[2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Drug info:

PubChemData

Smile

CCCNC(=O)CNC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2

DOS

IR

Vibrations