Geometry & MOs

Info

ID:	312075
PubChem CID:	126602390
Reduced:	Br2N8C30H39 (1)
Stoich.:	A2B8C30D39 (1)
Weight, g/mol:	353.210327
ΔH_f, kcal/mol:	268.65
Dipole, Da:	23.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.013014
Charge, e:	0

Chem-info

IUPAC name:

7-[(3R)-3-(4-tert-butylpiperazin-1-yl)cyclopenten-1-yl]pyrano[4,3-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1CN2CCN3CCC[N+]4(C3=C2N(C1)CC4)[C@@H]5CN6CCN7C6C8N5CC(=C=C9C1=CC=CC=C19)N8CC7.[Br-].[Br-]

DOS

IR

Vibrations