Geometry & MOs

Info

ID:	13928
PubChem CID:	400051
Reduced:	SN3O3C19H22 (1)
Stoich.:	AB3C3D19E22 (1)
Weight, g/mol:	372.138188
ΔH_f, kcal/mol:	-77.87
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.938017
Charge, e:	1

Chem-info

IUPAC name:

S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NCC(=O)N

DOS

IR

Vibrations