Geometry & MOs

Info

ID:	62977
PubChem CID:	26737874
Reduced:	N3O5C20H21 (1)
Stoich.:	A3B5C20D21 (1)
Weight, g/mol:	406.200491
ΔH_f, kcal/mol:	-89.93
Dipole, Da:	4.81
IP(EA), eV:	-8.59(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)OCCOC

DOS

IR

Vibrations