Geometry & MOs

Info

ID:

296873

PubChem CID:

117598216

Reduced:

NO3C15H22 (2)

Stoich.:

AB3C15D22 (2)

Weight, g/mol:

730.238259

ΔHf, kcal/mol:

-267.18

Dipole, Da:

6.43

IP(EA), eV:

 -8.14(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

but-2-enedioic acid;1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Drug info:

PubChemData

Smile

CC1=C2CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C.C(=O)(N)NO

DOS

IR

Vibrations