Geometry & MOs

Info

ID:

13847

PubChem CID:

399351

Reduced:

BrS2N4O5C28H29 (1)

Stoich.:

AB2C4D5E28F29 (1)

Weight, g/mol:

644.07628

ΔHf, kcal/mol:

-119.93

Dipole, Da:

8.27

IP(EA), eV:

 -8.18(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate;bromide

Drug info:

PubChemData

Smile

CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4)C.[Br-]

DOS

IR

Vibrations