Geometry & MOs

Info

ID:	403182
PubChem CID:	135059076
Reduced:	NOC15H24 (1)
Stoich.:	ABC15D24 (1)
Weight, g/mol:	587.04925
ΔH_f, kcal/mol:	-55.95
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.916764
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2R,3S,6R)-3-bromo-2-(4-chlorophenyl)-6-[(4-nitrophenyl)sulfonylamino]azepane-1-carboxylate

Drug info:

PubChemData

Smile

CCC/C=C(\CCC)/C1=[N+](C(=O)CC(=C1)C)C

DOS

IR

Vibrations