Geometry & MOs

Info

ID:

174664

PubChem CID:

75803466

Reduced:

N4O5H21C24 (1)

Stoich.:

A4B5C21D24 (1)

Weight, g/mol:

419.151944

ΔHf, kcal/mol:

-49.8

Dipole, Da:

3.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.826212

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OCO3)OCC4=CC(=O)[NH+]5C=CC=CC5=N4

DOS

IR

Vibrations