Geometry & MOs

Info

ID:	418054
PubChem CID:	135103440
Reduced:	ON4H20C22 (1)
Stoich.:	AB4C20D22 (1)
Weight, g/mol:	648.215091
ΔH_f, kcal/mol:	55.16
Dipole, Da:	6.3
IP(EA), eV:	-9.04(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,13S)-6-(1,3-benzodioxole-5-carbonyl)-2-benzoyl-14-(2-chloro-6-fluorobenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCCC4=NC=CN4

DOS

IR

Vibrations