Geometry & MOs

Info

ID:

166556

PubChem CID:

74708259

Reduced:

SN3O4C17H22 (1)

Stoich.:

AB3C4D17E22 (1)

Weight, g/mol:

400.03305

ΔHf, kcal/mol:

-101.84

Dipole, Da:

9.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766336

Charge, e:

 1

Chem-info

IUPAC name:

2-[(7-bromo-4-oxo-2,3,5,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N)[NH2+]CC2=CC(=CC=C2)OC

DOS

IR

Vibrations