Geometry & MOs

Info

ID:

176094

PubChem CID:

75995308

Reduced:

F3N5O9C42H46 (1)

Stoich.:

A3B5C9D42E46 (1)

Weight, g/mol:

454.204114

ΔHf, kcal/mol:

-417.27

Dipole, Da:

4.24

IP(EA), eV:

 -8.83(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(2,4-difluorophenyl)pyrazolidin-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one

Drug info:

PubChemData

Smile

C1CC(C(=O)N(C1)OCC2=CC=CC=C2)NC(=O)CNC(=O)C(CCCNC(=O)C3=C(C(=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)N.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations