Geometry & MOs

Info

ID:	124930
PubChem CID:	50904390
Reduced:	NSO9C20H21 (1)
Stoich.:	ABC9D20E21 (1)
Weight, g/mol:	444.137134
ΔH_f, kcal/mol:	-247.37
Dipole, Da:	1.96
IP(EA), eV:	-10.14(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dichloro-N-[2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)OC)[C@H]3[C@@H]2C[C@H]3OS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations