Geometry & MOs

Info

ID:

32029

PubChem CID:

4253599

Reduced:

ClON3C21H22 (1)

Stoich.:

ABC3D21E22 (1)

Weight, g/mol:

561.038173

ΔHf, kcal/mol:

37.64

Dipole, Da:

3.03

IP(EA), eV:

 -8.13(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(4-chlorophenyl)methylsulfanyl]-11,13-dimethyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

Drug info:

PubChemData

Smile

COC1=CC=CC=C1CC2=NN(C3=C2CCCCN3)C4=CC=CC=C4Cl

DOS

IR

Vibrations