Geometry & MOs

Info

ID:	420011
PubChem CID:	135110749
Reduced:	O2N3C23H31 (1)
Stoich.:	A2B3C23D31 (1)
Weight, g/mol:	491.326026
ΔH_f, kcal/mol:	-64.67
Dipole, Da:	2.54
IP(EA), eV:	-9.35(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,13S)-2-(3-methylbutanoyl)-6-[(4-pyridin-2-ylphenyl)methyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CCCC(=O)N1CCC(CC1)N[C@@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations