Geometry & MOs

Info

ID:

187651

PubChem CID:

77604367

Reduced:

ClSN2O5C36H41 (1)

Stoich.:

ABC2D5E36F41 (1)

Weight, g/mol:

489.219448

ΔHf, kcal/mol:

-185.41

Dipole, Da:

7.16

IP(EA), eV:

 -9.25(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-4-(methylamino)butan-2-one

Drug info:

PubChemData

Smile

C1CCC(CC1)OC2=C(C=CC(=C2)C3=CC=C(C=C3)CCNCC(C4=CC=CC=C4)O)C(=O)NS(=O)(=O)CC5=CC=CC=C5.Cl

DOS

IR

Vibrations