Geometry & MOs

Info

ID:	189039
PubChem CID:	77807355
Reduced:	BO2C9H14 (1)
Stoich.:	AB2C9D14 (1)
Weight, g/mol:	413.315461
ΔH_f, kcal/mol:	-96.18
Dipole, Da:	3.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752966
Charge, e:	0

Chem-info

IUPAC name:

7-[1-[4-(5-aminopyridin-2-yl)piperazin-1-yl]-2-methylpropyl]-3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

[B]1OC2CC3CC(C2O1)C3(C)C

DOS

IR

Vibrations