Geometry & MOs

Info

ID:

445318

PubChem CID:

135266128

Reduced:

O3N4C36H36 (1)

Stoich.:

A3B4C36D36 (1)

Weight, g/mol:

734.287295

ΔHf, kcal/mol:

-9.74

Dipole, Da:

7.04

IP(EA), eV:

 -8.01(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[3-[2-(4-fluorophenyl)-1,4,5-trimethylpyrrol-3-yl]phenyl]piperazin-1-yl]-N-[3-nitro-4-(phenylsulfanylamino)cyclohex-2-en-1-yl]sulfanylaniline

Drug info:

PubChemData

Smile

CCN(CCNCC(C1=CC=C(C=C1)OC(=O)CC2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C5=CC=CC=C5

DOS

IR

Vibrations