Geometry & MOs

Info

ID:	402835
PubChem CID:	135057456
Reduced:	NOC15H23 (1)
Stoich.:	ABC15D23 (1)
Weight, g/mol:	567.10387
ΔH_f, kcal/mol:	-14.06
Dipole, Da:	4.04
IP(EA), eV:	-8.5(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC/C=C(\CCC)/C1=CC(=CC(=[N+]1[O-])C)C

DOS

IR

Vibrations