Geometry & MOs

Info

ID:	63005
PubChem CID:	26737953
Reduced:	FN3O3H18C23 (1)
Stoich.:	AB3C3D18E23 (1)
Weight, g/mol:	428.184841
ΔH_f, kcal/mol:	-16.1
Dipole, Da:	3.14
IP(EA), eV:	-8.5(-0.95)
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-(2,5-dimethylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)C4=CC=CC=C4F

DOS

IR

Vibrations