Geometry & MOs

Info

ID:	121492
PubChem CID:	50770605
Reduced:	OS2N4H22C24 (1)
Stoich.:	AB2C4D22E24 (1)
Weight, g/mol:	436.082782
ΔH_f, kcal/mol:	77.29
Dipole, Da:	4.99
IP(EA), eV:	-8.9(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(4-fluorophenyl)methylsulfanyl]-8-(2-phenylethyl)-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(=C(C=C1)C)CSC2=NN=C3N2C4=C(C(=O)N3CCC5=CC=CC=C5)SC=C4

DOS

IR

Vibrations