Geometry & MOs

Info

ID:

181900

PubChem CID:

76812440

Reduced:

O4N5C30H34 (1)

Stoich.:

A4B5C30D34 (1)

Weight, g/mol:

628.337319

ΔHf, kcal/mol:

-47.15

Dipole, Da:

11.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.819448

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[4-[[7-butyl-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazolidin-5-one

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)[N+](=C2N1NC(=C2)C)C3CCOCC3)CC4=CC=C(C=C4)C5=CC=CC=C5C6NC(=O)ON6

DOS

IR

Vibrations