Geometry & MOs

Info

ID:

181409

PubChem CID:

76744519

Reduced:

ClFSN3O4C25H31 (1)

Stoich.:

ABCD3E4F25G31 (1)

Weight, g/mol:

598.197394

ΔHf, kcal/mol:

-182.41

Dipole, Da:

5.97

IP(EA), eV:

 -8.96(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[3-(2,4-difluorophenyl)-4-[5-(4-fluorophenyl)-4-methylsulfonyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2CNCC2C(=O)N3CCCC(N(CC3)S(=O)(=O)C)C4=CC=C(C=C4)Cl)F

DOS

IR

Vibrations