Geometry & MOs

Info

ID:

142675

PubChem CID:

53074450

Reduced:

SO3N4H20C23 (1)

Stoich.:

AB3C4D20E23 (1)

Weight, g/mol:

486.097346

ΔHf, kcal/mol:

-5.47

Dipole, Da:

3.01

IP(EA), eV:

 -8.79(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[(4-methoxyphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)N3C4=C(C(=O)N(C3=N2)CC5=CC=C(C=C5)OC)SC=C4

DOS

IR

Vibrations