Geometry & MOs

Info

ID:	62847
PubChem CID:	26737241
Reduced:	O3N5C20H23 (1)
Stoich.:	A3B5C20D23 (1)
Weight, g/mol:	411.118753
ΔH_f, kcal/mol:	-56.32
Dipole, Da:	7.54
IP(EA), eV:	-8.82(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-pyrimidin-2-ylpiperazin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)C2=CC(=CC=C2)OCC(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations