Geometry & MOs

Info

ID:

143987

PubChem CID:

53292448

Reduced:

S2N5O5H22C25 (1)

Stoich.:

A2B5C5D22E25 (1)

Weight, g/mol:

370.99393

ΔHf, kcal/mol:

-41.91

Dipole, Da:

12.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.782654

Charge, e:

 0

Chem-info

IUPAC name:

4-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

Drug info:

PubChemData

Smile

CC1=C(SC(=C1C#N)NC(=O)C(C)SC2=[N+](NOC2=O)C3=CC=C(C=C3)OC)C(=O)NC4=CC=CC=C4

DOS

IR

Vibrations