Geometry & MOs

Info

ID:	417668
PubChem CID:	135102432
Reduced:	N3O3C17H21 (1)
Stoich.:	A3B3C17D21 (1)
Weight, g/mol:	613.337653
ΔH_f, kcal/mol:	-48.28
Dipole, Da:	1.64
IP(EA), eV:	-8.81(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,13S)-2-benzoyl-14-[3-(2-ethylimidazol-1-yl)propanoyl]-6-(2-pyridin-3-ylacetyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CCN1CCC[C@H]1CNC2=NOC(=C2C(=O)O)C3=CC=CC=C3

DOS

IR

Vibrations