Geometry & MOs

Info

ID:	419729
PubChem CID:	135108912
Reduced:	ON6C14H16 (1)
Stoich.:	AB6C14D16 (1)
Weight, g/mol:	616.362471
ΔH_f, kcal/mol:	72.4
Dipole, Da:	6.02
IP(EA), eV:	-9.04(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,13S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2,3-dihydro-1H-indene-2-carbonyl)-2-(3-methylbutanoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=N1)C(=O)NCCCN3C=CN=N3

DOS

IR

Vibrations