Geometry & MOs

Info

ID:

16717

PubChem CID:

475960

Reduced:

ClO3N4C30H41 (1)

Stoich.:

AB3C4D30E41 (1)

Weight, g/mol:

540.286719

ΔHf, kcal/mol:

-135.35

Dipole, Da:

4.21

IP(EA), eV:

 -9.09(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloropyridine-3-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(N=CC=C4)Cl)O

DOS

IR

Vibrations