Geometry & MOs

Info

ID:	71515
PubChem CID:	48414982
Reduced:	ON3C21H25 (1)
Stoich.:	AB3C21D25 (1)
Weight, g/mol:	350.145285
ΔH_f, kcal/mol:	32.87
Dipole, Da:	5.66
IP(EA), eV:	-8.39(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)NC4=C3CCCC4

DOS

IR

Vibrations