Geometry & MOs

Info

ID:

188109

PubChem CID:

77668186

Reduced:

BrSN3O6C25H30 (1)

Stoich.:

ABC3D6E25F30 (1)

Weight, g/mol:

549.240976

ΔHf, kcal/mol:

-191.84

Dipole, Da:

5.28

IP(EA), eV:

 -8.71(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-[4-(1,3-diethyl-2,4-dioxo-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-6-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCCCSCCOC(=O)C1C(=O)NC(=O)N(N1)C2=CC(=C(C(=C2)C)OC3=CC(=C(C=C3)OC)Br)C

DOS

IR

Vibrations