Geometry & MOs

Info

ID:

166922

PubChem CID:

74754961

Reduced:

ClO2N6C25H30 (1)

Stoich.:

AB2C6D25E30 (1)

Weight, g/mol:

389.161366

ΔHf, kcal/mol:

-1.47

Dipole, Da:

3.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.805425

Charge, e:

 1

Chem-info

IUPAC name:

N-(furan-2-ylmethyl)-2-[(9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methylamino]benzamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C3C(N=C2C[NH+]4CCN(CC4)C5=CC(=CC=C5)Cl)N(C(=O)NC3=O)C

DOS

IR

Vibrations