Geometry & MOs

Info

ID:

62991

PubChem CID:

26737917

Reduced:

F2O3N4H18C23 (1)

Stoich.:

A2B3C4D18E23 (1)

Weight, g/mol:

474.19032

ΔHf, kcal/mol:

-75.29

Dipole, Da:

2.79

IP(EA), eV:

 -8.86(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[(E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)NC4=C(C=C(C=C4)F)F

DOS

IR

Vibrations