Geometry & MOs

Info

ID:

176264

PubChem CID:

76021144

Reduced:

NCl3O20C48H56 (1)

Stoich.:

AB3C20D48E56 (1)

Weight, g/mol:

633.193762

ΔHf, kcal/mol:

-828.7

Dipole, Da:

3.58

IP(EA), eV:

 -8.34(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[[2-[[[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)propanoate;nickel(2+)

Drug info:

PubChemData

Smile

CC(=O)OCC(C(C1C(C(CC(O1)(C(=O)OC)OC2C(C(OC(C2OCC3=CC=CC=C3)OC4=CC=C(C=C4)OC)COCC5=CC=CC=C5)O)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C

DOS

IR

Vibrations