Geometry & MOs

Info

ID:

62984

PubChem CID:

26737896

Reduced:

N4O5H24C25 (1)

Stoich.:

A4B5C24D25 (1)

Weight, g/mol:

487.201968

ΔHf, kcal/mol:

-57.75

Dipole, Da:

2.62

IP(EA), eV:

 -8.07(-1.17)

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-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations