Geometry & MOs

Info

ID:	426252
PubChem CID:	135142937
Reduced:	ON5C13H13 (1)
Stoich.:	AB5C13D13 (1)
Weight, g/mol:	406.211724
ΔH_f, kcal/mol:	42.98
Dipole, Da:	2.39
IP(EA), eV:	-8.82(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

Drug info:

PubChemData

Smile

CC(=O)N1CC(C1)C2=NC3=C4C=CNC4=NC=C3N2

DOS

IR

Vibrations