Geometry & MOs

Info

ID:

296869

PubChem CID:

117598022

Reduced:

ClSN2O3C32H39 (1)

Stoich.:

ABC2D3E32F39 (1)

Weight, g/mol:

696.232779

ΔHf, kcal/mol:

-51.83

Dipole, Da:

8.04

IP(EA), eV:

 -7.88(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;2-(1-phenylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione

Drug info:

PubChemData

Smile

CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C.CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

DOS

IR

Vibrations