Geometry & MOs

Info

ID:	9573
PubChem CID:	91066
Reduced:	ClSN3O4C26H28 (1)
Stoich.:	ABC3D4E26F28 (1)
Weight, g/mol:	513.148905
ΔH_f, kcal/mol:	-116.32
Dipole, Da:	2.22
IP(EA), eV:	-9.09(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;2-[4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazin-1-yl]-1,3-thiazole

Drug info:

PubChemData

Smile

C1CN(CCN1CCC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CS4.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations