Geometry & MOs

Info

ID:

174662

PubChem CID:

75803197

Reduced:

SN3O3C26H26 (1)

Stoich.:

AB3C3D26E26 (1)

Weight, g/mol:

384.138188

ΔHf, kcal/mol:

-19.55

Dipole, Da:

4.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.097863

Charge, e:

 1

Chem-info

IUPAC name:

N-(2-methoxy-5-methylphenyl)-2-[(9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylsulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)OCC(=O)NC2=CC=CC=C2SCC3=CC(=O)[NH+]4C=CC=C(C4=N3)C

DOS

IR

Vibrations