Geometry & MOs

Info

ID:

375680

PubChem CID:

134220767

Reduced:

N3P3O12H39C40 (1)

Stoich.:

A3B3C12D39E40 (1)

Weight, g/mol:

436.98519

ΔHf, kcal/mol:

-424.17

Dipole, Da:

1.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.059192

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-2-[benzylsulfanyl(methylamino)methylidene]-1-(5-bromo-2-chlorophenyl)butane-1,3-dione

Drug info:

PubChemData

Smile

CC1N[P+]2(C(C2OC3=CC=C(C=C3)O)N[P+](N[P+]1(OC4=CC=C(C=C4)O)OC5=CC=C(C=C5)O)(OC6=CC=C(C=C6)O)OC7=CC=C(C=C7)O)OC8=CC=C(C=C8)O

DOS

IR

Vibrations