Geometry & MOs

Info

ID:

445372

PubChem CID:

135266563

Reduced:

ClF3S3O4N5C47H47 (1)

Stoich.:

AB3C3D4E5F47G47 (1)

Weight, g/mol:

570.31254

ΔHf, kcal/mol:

-199.54

Dipole, Da:

5.83

IP(EA), eV:

 -7.96(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-[4-(4-aminophenyl)piperazin-1-yl]phenyl]-1,2-dibutyl-5-(4-chlorophenyl)pyrrol-3-yl]methanol

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=C1C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NSC6=CC(=C(C=C6)NCCSC7=CC=CC=C7)S(=O)(=O)C(F)(F)F)C(=O)O)C

DOS

IR

Vibrations