Geometry & MOs

Info

ID:

1045

PubChem CID:

3706

Reduced:

O4N5C36H47 (1)

Stoich.:

A4B5C36D47 (1)

Weight, g/mol:

613.362805

ΔHf, kcal/mol:

-130.6

Dipole, Da:

7.55

IP(EA), eV:

 -8.58(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5

DOS

IR

Vibrations