Geometry & MOs

Info

ID:

166874

PubChem CID:

74747436

Reduced:

N3O3C22H24 (1)

Stoich.:

A3B3C22D24 (1)

Weight, g/mol:

497.258637

ΔHf, kcal/mol:

-27.23

Dipole, Da:

8.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.866315

Charge, e:

 1

Chem-info

IUPAC name:

1-[4-[(5,6-dimethyl-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-4-ium-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC(=C1)C#N)[NH+]2CCCC2C3=CC4=C(C=C3)OCCO4

DOS

IR

Vibrations