Geometry & MOs

Info

ID:	381276
PubChem CID:	134971960
Reduced:	BrNO5C12H16 (1)
Stoich.:	ABC5D12E16 (1)
Weight, g/mol:	579.34207
ΔH_f, kcal/mol:	-161.89
Dipole, Da:	2.85
IP(EA), eV:	-9.55(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6S,9S)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CO[C@@H]1[C@@H](N(C1=O)C(=C)C(=O)OC)[C@@H](CC(=C)Br)O

DOS

IR

Vibrations