Geometry & MOs

Info

ID:	62990
PubChem CID:	26737913
Reduced:	O3N4H22C26 (1)
Stoich.:	A3B4C22D26 (1)
Weight, g/mol:	436.134697
ΔH_f, kcal/mol:	28.2
Dipole, Da:	3.32
IP(EA), eV:	-8.66(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1)C(=O)/C(=C/C3=CN(N=C3C4=CC5=C(C=C4)OCCCO5)C)/C#N

DOS

IR

Vibrations