Geometry & MOs

Info

ID:

170904

PubChem CID:

75297009

Reduced:

N4O7C30H30 (1)

Stoich.:

A4B7C30D30 (1)

Weight, g/mol:

460.213084

ΔHf, kcal/mol:

-167.83

Dipole, Da:

3.35

IP(EA), eV:

 -8.82(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[(7-tert-butyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

Drug info:

PubChemData

Smile

CC(=O)OC(C1=CC=CC=C1)C(=O)N2CC3C(C2)NNC3NC(=O)C4=CC5=C(C(=C4)OCC6=CC=CC=C6)OCO5

DOS

IR

Vibrations