Geometry & MOs

Info

ID:	421604
PubChem CID:	135116291
Reduced:	ON3C20H29 (1)
Stoich.:	AB3C20D29 (1)
Weight, g/mol:	617.332568
ΔH_f, kcal/mol:	-8.59
Dipole, Da:	3.97
IP(EA), eV:	-8.67(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,13S)-2-benzoyl-14-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CCCN(CC1=CC=C(C=C1)CN2C=CC=N2)[C@@H]3CCCC[C@H]3O

DOS

IR

Vibrations