Geometry & MOs

Info

ID:	390872
PubChem CID:	135001387
Reduced:	BrNaSO6C14H18 (1)
Stoich.:	ABCD6E14F18 (1)
Weight, g/mol:	259.135448
ΔH_f, kcal/mol:	-215.54
Dipole, Da:	40.75
IP(EA), eV:	-5.92(-2.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (5R)-5-methyl-4-thionitroso-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)OC(=O)CCC(C1=CC=C(C=C1)Br)C(O)OS(=O)[O-].[Na+]

DOS

IR

Vibrations