Geometry & MOs

Info

ID:

296871

PubChem CID:

117598140

Reduced:

NCl2O11C50H87 (1)

Stoich.:

AB2C11D50E87 (1)

Weight, g/mol:

896.244712

ΔHf, kcal/mol:

-604.68

Dipole, Da:

5.07

IP(EA), eV:

 -8.95(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrochloride

Drug info:

PubChemData

Smile

CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O.CC(=O)OCC(CC(CCCCCCCCCCCC#C)O)O.CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl.Cl

DOS

IR

Vibrations