Geometry & MOs

Info

ID:

166209

PubChem CID:

74650739

Reduced:

N4O4C20H21 (1)

Stoich.:

A4B4C20D21 (1)

Weight, g/mol:

433.133437

ΔHf, kcal/mol:

-89.34

Dipole, Da:

4.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.905531

Charge, e:

 1

Chem-info

IUPAC name:

1,3-dimethyl-6-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CN1C(=O)C(=C=CC(=O)NC2=CC=CC(=C2)C(=O)N3CCCC3)C=[N+](C1=O)C

DOS

IR

Vibrations