Geometry & MOs

Info

ID:	421990
PubChem CID:	135116973
Reduced:	O2N3C19H29 (1)
Stoich.:	A2B3C19D29 (1)
Weight, g/mol:	662.321668
ΔH_f, kcal/mol:	-80.22
Dipole, Da:	3.6
IP(EA), eV:	-9.53(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-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=NC=C3

DOS

IR

Vibrations