Geometry & MOs

Info

ID:

85535

PubChem CID:

49876576

Reduced:

BrOSN2H16C20 (1)

Stoich.:

ABCD2E16F20 (1)

Weight, g/mol:

532.147308

ΔHf, kcal/mol:

87.99

Dipole, Da:

1.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.173319

Charge, e:

 -1

Chem-info

IUPAC name:

N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide;chloride

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=CC4=CC=CC=C43.[Br-]

DOS

IR

Vibrations