Geometry & MOs

Info

ID:	62978
PubChem CID:	26737877
Reduced:	O3N4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	414.169191
ΔH_f, kcal/mol:	-32.8
Dipole, Da:	4.58
IP(EA), eV:	-8.73(-0.9)
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-methylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C(\C#N)/C(=O)NC4CCCCC4

DOS

IR

Vibrations