Geometry & MOs

Info

ID:	416314
PubChem CID:	135089327
Reduced:	N3O3C15H25 (1)
Stoich.:	A3B3C15D25 (1)
Weight, g/mol:	618.26244
ΔH_f, kcal/mol:	-114.08
Dipole, Da:	9.69
IP(EA), eV:	-9.45(0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,9S,12S,15R)-7-(1,3-benzothiazole-5-carbonyl)-9-benzyl-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

Drug info:

PubChemData

Smile

CC1=C(C=NN1C)CN(C)C(=O)[C@@H]2CC[C@@H]([C@@H](C2)OC)O

DOS

IR

Vibrations