Geometry & MOs

Info

ID:

63001

PubChem CID:

26737941

Reduced:

O4N5H23C25 (1)

Stoich.:

A4B5C23D25 (1)

Weight, g/mol:

460.156912

ΔHf, kcal/mol:

-33.76

Dipole, Da:

4.88

IP(EA), eV:

 -8.29(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)NC(=O)/C(=C/C2=CN(N=C2C3=CC4=C(C=C3)OCCCO4)C)/C#N

DOS

IR

Vibrations