Geometry & MOs

Info

ID:

133898

PubChem CID:

51610636

Reduced:

ClO3N4H20C23 (1)

Stoich.:

AB3C4D20E23 (1)

Weight, g/mol:

447.166845

ΔHf, kcal/mol:

-36.58

Dipole, Da:

9.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.017235

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OCC3=CC(=O)[N+]4=CC=CC=C4N3)Cl

DOS

IR

Vibrations