Geometry & MOs

Info

ID:

227346

PubChem CID:

87561398

Reduced:

S2N3O4C17H25 (1)

Stoich.:

A2B3C4D17E25 (1)

Weight, g/mol:

452.188212

ΔHf, kcal/mol:

-113.69

Dipole, Da:

4.15

IP(EA), eV:

 -8.48(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-3-hydroxy-6-[4-(2-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)-5-sulfanylidene-1,2,4-triazolidin-3-ylidene]-4-propan-2-ylcyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H](C)N(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\SC

DOS

IR

Vibrations