Geometry & MOs

Info

ID:

173802

PubChem CID:

75685445

Reduced:

N3O3C24H32 (1)

Stoich.:

A3B3C24D32 (1)

Weight, g/mol:

447.149087

ΔHf, kcal/mol:

-9.64

Dipole, Da:

1.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.781704

Charge, e:

 1

Chem-info

IUPAC name:

1-[3-[(9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]phenyl]-3-(3-methylsulfanylphenyl)urea

Drug info:

PubChemData

Smile

C1CC(CN(C1)CC=CC2=CC=CO2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations