Geometry & MOs

Info

ID:	133619
PubChem CID:	51563849
Reduced:	OSN3C22H30 (1)
Stoich.:	ABC3D22E30 (1)
Weight, g/mol:	383.203134
ΔH_f, kcal/mol:	-15.93
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967319
Charge, e:	0

Chem-info

IUPAC name:

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H]1CCC2=C(C1)C=C(S2)C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

DOS

IR

Vibrations