Geometry & MOs

Info

ID:

187262

PubChem CID:

77552052

Reduced:

BrFCl2S2N4O5H25C29 (1)

Stoich.:

ABC2D2E4F5G25H29 (1)

Weight, g/mol:

741.98891

ΔHf, kcal/mol:

-133.6

Dipole, Da:

1.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.789027

Charge, e:

 0

Chem-info

IUPAC name:

3-benzyl-4-[2-[[3-(3-bromo-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4,5-dichloro-N-sulfinoanilino]-1,2,5-thiadiazole

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(CC1=CC(=C(C=C1)F)Br)NC(=O)C2=CC(=C(C=C2N(C3=NSN=C3CC4=CC=CC=C4)S(=O)[O-])Cl)Cl

DOS

IR

Vibrations