Geometry & MOs

Info

ID:

1398

PubChem CID:

4320

Reduced:

ClO5N8C37H55 (1)

Stoich.:

AB5C8D37E55 (1)

Weight, g/mol:

726.398395

ΔHf, kcal/mol:

-204.88

Dipole, Da:

4.51

IP(EA), eV:

 -8.57(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-5-methylcyclopentyl)amino]-5-oxopentyl]-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC1CCC(C1NC(=O)C(CC2=CC=CC=C2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)C4=CN=C(C(=N4)Cl)N5CCN(CC5)C)O)O

DOS

IR

Vibrations