Geometry & MOs

Info

ID:

415491

PubChem CID:

135088487

Reduced:

O7N8C34H48 (1)

Stoich.:

A7B8C34D48 (1)

Weight, g/mol:

404.18667

ΔHf, kcal/mol:

-285.23

Dipole, Da:

4.69

IP(EA), eV:

 -9.46(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(2-chlorobenzoyl)-N-methylpiperidine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)CN2C(=C(C(=N2)C)C(=O)C)C)C)CC3=CC=CC=C3

DOS

IR

Vibrations