Geometry & MOs

Info

ID:

62998

PubChem CID:

26737928

Reduced:

O3N5C27H27 (1)

Stoich.:

A3B5C27D27 (1)

Weight, g/mol:

444.216141

ΔHf, kcal/mol:

25.5

Dipole, Da:

4.11

IP(EA), eV:

 -8.43(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)N4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations