Geometry & MOs

Info

ID:	71545
PubChem CID:	48415023
Reduced:	ON6C16H18 (1)
Stoich.:	AB6C16D18 (1)
Weight, g/mol:	416.097683
ΔH_f, kcal/mol:	122.14
Dipole, Da:	5.72
IP(EA), eV:	-9.14(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)N3C=NN=N3

DOS

IR

Vibrations