Geometry & MOs

Info

ID:

62996

PubChem CID:

26737926

Reduced:

ClN3O3H18C23 (1)

Stoich.:

AB3C3D18E23 (1)

Weight, g/mol:

442.200491

ΔHf, kcal/mol:

16.97

Dipole, Da:

6.81

IP(EA), eV:

 -8.86(-1.23)

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-prop-2-enylpyrrole-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)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations