Geometry & MOs

Info

ID:

443597

PubChem CID:

135259430

Reduced:

SN5O7C51H51 (1)

Stoich.:

AB5C7D51E51 (1)

Weight, g/mol:

863.33527

ΔHf, kcal/mol:

-137.9

Dipole, Da:

2.94

IP(EA), eV:

 -8.68(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-ethylsulfanyl-4-methylpentanamide

Drug info:

PubChemData

Smile

CC(C)SC(C)(C)CCC(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=CC4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)N=CC8CC9=CC=CC=C9N8C7=O)OC

DOS

IR

Vibrations