Geometry & MOs

Info

ID:	166988
PubChem CID:	74762019
Reduced:	BrNSO4H18C21 (1)
Stoich.:	ABCD4E18F21 (1)
Weight, g/mol:	487.249135
ΔH_f, kcal/mol:	-61.7
Dipole, Da:	5.11
IP(EA), eV:	-8.89(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(1-cyanocyclopentyl)-2-[[7-(2,2-dimethylpropyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)C2=NC(=CS2)COC(=O)C=CC3=CC=C(C=C3)Br

DOS

IR

Vibrations