Geometry & MOs

Info

ID:	175059
PubChem CID:	75850143
Reduced:	NO3C18H21 (1)
Stoich.:	AB3C18D21 (1)
Weight, g/mol:	454.059946
ΔH_f, kcal/mol:	-60.37
Dipole, Da:	3.96
IP(EA), eV:	-9.19(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)C=C(C#N)C(=O)OCC=C

DOS

IR

Vibrations