Geometry & MOs

Info

ID:	167621
PubChem CID:	74848571
Reduced:	ClN3O3C20H21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	488.168225
ΔH_f, kcal/mol:	-97.88
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.046316
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[3-(4-fluorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile

Drug info:

PubChemData

Smile

CCCN1C(=O)C2C=CC(=CC2=[N+](C1=O)CC(=O)NC3=CC=CC(=C3)C)Cl

DOS

IR

Vibrations