Geometry & MOs

Info

ID:

134193

PubChem CID:

51661087

Reduced:

ClSN3O3H15C20 (1)

Stoich.:

ABC3D3E15F20 (1)

Weight, g/mol:

457.087899

ΔHf, kcal/mol:

-26.45

Dipole, Da:

6.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.029188

Charge, e:

 1

Chem-info

IUPAC name:

1-[3-[(7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]phenyl]-3-(2,5-difluorophenyl)urea

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Cl)NC(=O)C4=CC=CS4

DOS

IR

Vibrations