Geometry & MOs

Info

ID:	431305
PubChem CID:	135171376
Reduced:	BrN4O4C17H19 (1)
Stoich.:	AB4C4D17E19 (1)
Weight, g/mol:	461.24269
ΔH_f, kcal/mol:	-98.67
Dipole, Da:	5.88
IP(EA), eV:	-8.8(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-bicyclo[2.1.1]hexanyl)-5-methyl-6-[4-[(2-methyl-3-oxo-1H-isoindol-5-yl)oxy]piperidin-1-yl]pyridazine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1Br)C(=O)O)N2CCC(CC2)OC3=CN=C(C=C3)OC

DOS

IR

Vibrations