Geometry & MOs

Info

ID:	121488
PubChem CID:	50770556
Reduced:	ClOS2N4H19C23 (1)
Stoich.:	ABC2D4E19F23 (1)
Weight, g/mol:	466.068881
ΔH_f, kcal/mol:	78.77
Dipole, Da:	4.7
IP(EA), eV:	-9.13(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(4-chlorophenyl)methylsulfanyl]-8-[(4-ethylphenyl)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

CCC1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)N4C2=NN=C4SCC5=CC=CC=C5Cl

DOS

IR

Vibrations