Geometry & MOs

Info

ID:	71203
PubChem CID:	48414443
Reduced:	ON5C18H23 (1)
Stoich.:	AB5C18D23 (1)
Weight, g/mol:	385.128255
ΔH_f, kcal/mol:	68.1
Dipole, Da:	3.24
IP(EA), eV:	-8.91(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone

Drug info:

PubChemData

Smile

CC(C)N1C2=NC=C(C=C2C=N1)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations