Geometry & MOs

Info

ID:

174663

PubChem CID:

75803378

Reduced:

SN3O3C20H22 (1)

Stoich.:

AB3C3D20E22 (1)

Weight, g/mol:

445.151195

ΔHf, kcal/mol:

-48.55

Dipole, Da:

3.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.160423

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)NC(=O)CSCC2=CC(=O)[NH+]3C=CC=C(C3=N2)C

DOS

IR

Vibrations