Geometry & MOs

Info

ID:	121494
PubChem CID:	50770607
Reduced:	O2S2N4H20C23 (1)
Stoich.:	A2B2C4D20E23 (1)
Weight, g/mol:	466.068881
ΔH_f, kcal/mol:	53.0
Dipole, Da:	5.8
IP(EA), eV:	-8.73(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(4-chlorophenyl)methylsulfanyl]-8-(2-phenylpropyl)-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

CC1=CC(=CC=C1)CSC2=NN=C3N2C4=C(C(=O)N3CC5=CC=CC=C5OC)SC=C4

DOS

IR

Vibrations