Geometry & MOs

Info

ID:

180902

PubChem CID:

76701619

Reduced:

S2N7O10C43H43 (1)

Stoich.:

A2B7C10D43E43 (1)

Weight, g/mol:

343.153206

ΔHf, kcal/mol:

-168.29

Dipole, Da:

6.19

IP(EA), eV:

 -8.21(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-ethyl-5-(2-hydroxypropan-2-yl)-2,6-dioxo-1,3-diazinane-4-carbonyl]-5-methylbenzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)OCCCCS(=O)(=O)O)C)NN=C4C=CC5=C(C4=O)C=CC(=C5)NC6=CC=C(C=C6)OC

DOS

IR

Vibrations