Geometry & MOs

Info

ID:	62988
PubChem CID:	26737903
Reduced:	O3N4H20C25 (1)
Stoich.:	A3B4C20D25 (1)
Weight, g/mol:	442.200491
ΔH_f, kcal/mol:	43.43
Dipole, Da:	5.79
IP(EA), eV:	-8.45(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations