Geometry & MOs

Info

ID:

121484

PubChem CID:

50770552

Reduced:

ClOS2N4H17C23 (1)

Stoich.:

ABC2D4E17F23 (1)

Weight, g/mol:

515.94809

ΔHf, kcal/mol:

105.02

Dipole, Da:

5.41

IP(EA), eV:

 -9.08(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[(4-bromophenyl)methylsulfanyl]-8-[(4-chlorophenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

C=CC1=CC=C(C=C1)CSC2=NN=C3N2C4=C(C(=O)N3CC5=CC=C(C=C5)Cl)SC=C4

DOS

IR

Vibrations