Geometry & MOs

Info

ID:	89777
PubChem CID:	49964444
Reduced:	S2O3N5C17H23 (1)
Stoich.:	A2B3C5D17E23 (1)
Weight, g/mol:	490.101244
ΔH_f, kcal/mol:	-59.19
Dipole, Da:	2.4
IP(EA), eV:	-9.09(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-methyl-4-thia-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5-trien-8-one

Drug info:

PubChemData

Smile

COCCN1CCC2=C(C1)C(=O)N3C(=N2)SC(=N3)SCC(=O)N4CCCC4

DOS

IR

Vibrations